Schembl14581157 (C23H26N4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H26N4O3/c1-30-22(29)18-4-2-14(3-5-18)13-24-27-21(28)19-9-20(26-25-19)23-10-15-6-16(11-23)8-17(7-15)12-23/h2-5,9,13,15-17H,6-8,10-12H2,1H3,(H,25,26)(H,27,28)/b24-13+

InChIKey

MORLEGSEVUUDJT-ZMOGYAJESA-N

Compound name

methyl 4-[(E)-[[5-(1-adamantyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]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]+	407.207776	185.3
[M+Na]+	429.189718	185.0
[M-H]-	405.193224	183.5
[M+NH4]+	424.234323	200.7
[M+K]+	445.163658	180.9
[M+H-H2O]+	389.197760	175.1
[M+HCOO]-	451.198701	191.2
[M+CH3COO]-	465.214351	190.4
[M+Na-2H]-	427.175166	192.2
[M]+	406.19995142	185.7
[M]-	406.20104858	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.207776

185.3

[M+Na]+

429.189718

185.0

[M-H]-

405.193224

183.5

[M+NH4]+

424.234323

200.7

[M+K]+

445.163658

180.9

[M+H-H2O]+

389.197760

175.1

[M+HCOO]-

451.198701

191.2

[M+CH3COO]-

465.214351

190.4

[M+Na-2H]-

427.175166

192.2

[M]+

406.19995142

185.7

[M]-

406.20104858

185.7

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

Schembl14581157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe