87896-43-3 (C23H24N6O)

Structural Information

Molecular Formula

SMILES

CC1CC(NC2=C(N1)C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N

InChI

InChI=1S/C23H24N6O/c1-13-7-17(11-24)28-19-5-3-15(9-21(19)26-13)23(30)16-4-6-20-22(10-16)27-14(2)8-18(12-25)29-20/h3-6,9-10,13-14,17-18,26-29H,7-8H2,1-2H3

InChIKey

MXKHSGSMNMWXGP-UHFFFAOYSA-N

Compound name

7-(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carbonyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

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]+	401.208446	192.9
[M+Na]+	423.190388	200.7
[M-H]-	399.193894	192.6
[M+NH4]+	418.234993	195.6
[M+K]+	439.164328	195.4
[M+H-H2O]+	383.198430	177.4
[M+HCOO]-	445.199371	192.9
[M+CH3COO]-	459.215021	194.0
[M+Na-2H]-	421.175836	189.9
[M]+	400.20062142	178.8
[M]-	400.20171858	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.208446

192.9

[M+Na]+

423.190388

200.7

[M-H]-

399.193894

192.6

[M+NH4]+

418.234993

195.6

[M+K]+

439.164328

195.4

[M+H-H2O]+

383.198430

177.4

[M+HCOO]-

445.199371

192.9

[M+CH3COO]-

459.215021

194.0

[M+Na-2H]-

421.175836

189.9

[M]+

400.20062142

178.8

[M]-

400.20171858

178.8

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

87896-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe