PubChemLite - 88701-76-2 (C23H24Cl2N6S)

Structural Information

Molecular Formula

SMILES

CSCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H24Cl2N6S/c1-32-13-12-29-8-10-30(11-9-29)23-28-27-21-15-26-22(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)31(21)23/h2-7,14H,8-13,15H2,1H3

InChIKey

LJAOMKCHXKVQIV-UHFFFAOYSA-N

Compound name

8-chloro-6-(2-chlorophenyl)-1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-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]+	487.12331	212.2
[M+Na]+	509.10525	223.3
[M-H]-	485.10875	215.7
[M+NH4]+	504.14985	217.6
[M+K]+	525.07919	217.6
[M+H-H2O]+	469.11329	197.3
[M+HCOO]-	531.11423	209.5
[M+CH3COO]-	545.12988	217.9
[M+Na-2H]-	507.09070	209.0
[M]+	486.11548	213.0
[M]-	486.11658	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.12331

212.2

[M+Na]+

509.10525

223.3

[M-H]-

485.10875

215.7

[M+NH4]+

504.14985

217.6

[M+K]+

525.07919

217.6

[M+H-H2O]+

469.11329

197.3

[M+HCOO]-

531.11423

209.5

[M+CH3COO]-

545.12988

217.9

[M+Na-2H]-

507.09070

209.0

[M]+

486.11548

213.0

[M]-

486.11658

213.0

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

88701-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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