PubChemLite - 4-{(e)-[({1-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(diethylamino)methyl]-1h-1,2,3-triazol-5-yl}carbonyl)hydrazono]methyl}-2-methoxyphenyl benzoate (C25H27N9O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(N(N=N1)C2=NON=C2N)C(=O)N/N=C/C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC

InChI

InChI=1S/C25H27N9O5/c1-4-33(5-2)15-18-21(34(32-28-18)23-22(26)30-39-31-23)24(35)29-27-14-16-11-12-19(20(13-16)37-3)38-25(36)17-9-7-6-8-10-17/h6-14H,4-5,15H2,1-3H3,(H2,26,30)(H,29,35)/b27-14+

InChIKey

VFYSJSBOWTXBLN-MZJWZYIUSA-N

Compound name

[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.22078	222.0
[M+Na]+	556.20272	226.9
[M-H]-	532.20622	233.7
[M+NH4]+	551.24732	222.1
[M+K]+	572.17666	225.0
[M+H-H2O]+	516.21076	208.5
[M+HCOO]-	578.21170	245.1
[M+CH3COO]-	592.22735	258.8
[M+Na-2H]-	554.18817	222.3
[M]+	533.21295	230.1
[M]-	533.21405	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.22078

222.0

[M+Na]+

556.20272

226.9

[M-H]-

532.20622

233.7

[M+NH4]+

551.24732

222.1

[M+K]+

572.17666

225.0

[M+H-H2O]+

516.21076

208.5

[M+HCOO]-

578.21170

245.1

[M+CH3COO]-

592.22735

258.8

[M+Na-2H]-

554.18817

222.3

[M]+

533.21295

230.1

[M]-

533.21405

230.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-{(e)-[({1-(4-amino-1,2,5-oxadiazol-3-yl)-4-[(diethylamino)methyl]-1h-1,2,3-triazol-5-yl}carbonyl)hydrazono]methyl}-2-methoxyphenyl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe