PubChemLite - 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((4-(2-methoxyethyl)-1-piperazinyl)methyl)-, (e)-2-butenedioate (2:3) (C24H26Cl2N6O)

Structural Information

Molecular Formula

SMILES

COCCN1CCN(CC1)CC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C24H26Cl2N6O/c1-33-13-12-30-8-10-31(11-9-30)16-23-29-28-22-15-27-24(18-4-2-3-5-20(18)26)19-14-17(25)6-7-21(19)32(22)23/h2-7,14H,8-13,15-16H2,1H3

InChIKey

SHXBNEDBVVQXCY-UHFFFAOYSA-N

Compound name

8-chloro-6-(2-chlorophenyl)-1-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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]+	485.16178	215.1
[M+Na]+	507.14372	225.4
[M-H]-	483.14722	218.1
[M+NH4]+	502.18832	219.5
[M+K]+	523.11766	219.6
[M+H-H2O]+	467.15176	197.9
[M+HCOO]-	529.15270	216.0
[M+CH3COO]-	543.16835	220.5
[M+Na-2H]-	505.12917	213.5
[M]+	484.15395	215.2
[M]-	484.15505	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16178

215.1

[M+Na]+

507.14372

225.4

[M-H]-

483.14722

218.1

[M+NH4]+

502.18832

219.5

[M+K]+

523.11766

219.6

[M+H-H2O]+

467.15176

197.9

[M+HCOO]-

529.15270

216.0

[M+CH3COO]-

543.16835

220.5

[M+Na-2H]-

505.12917

213.5

[M]+

484.15395

215.2

[M]-

484.15505

215.2

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

4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((4-(2-methoxyethyl)-1-piperazinyl)methyl)-, (e)-2-butenedioate (2:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe