765276-31-1 (C25H23N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)C)OC

InChI

InChI=1S/C25H23N3O5/c1-16-4-9-19(10-5-16)25(31)33-21-13-8-18(14-22(21)32-3)15-26-28-24(30)23(29)27-20-11-6-17(2)7-12-20/h4-15H,1-3H3,(H,27,29)(H,28,30)/b26-15+

InChIKey

GBGGPGQDZOUKCO-CVKSISIWSA-N

Compound name

[2-methoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

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]+	446.171036	207.9
[M+Na]+	468.152978	211.9
[M-H]-	444.156484	218.7
[M+NH4]+	463.197583	215.9
[M+K]+	484.126918	209.2
[M+H-H2O]+	428.161020	196.4
[M+HCOO]-	490.161961	232.8
[M+CH3COO]-	504.177611	240.3
[M+Na-2H]-	466.138426	208.3
[M]+	445.16321142	211.2
[M]-	445.16430858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.171036

207.9

[M+Na]+

468.152978

211.9

[M-H]-

444.156484

218.7

[M+NH4]+

463.197583

215.9

[M+K]+

484.126918

209.2

[M+H-H2O]+

428.161020

196.4

[M+HCOO]-

490.161961

232.8

[M+CH3COO]-

504.177611

240.3

[M+Na-2H]-

466.138426

208.3

[M]+

445.16321142

211.2

[M]-

445.16430858

211.2

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

765276-31-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe