PubChemLite - Dtxsid40237257 (C24H26Cl2N6O)

Structural Information

Molecular Formula

SMILES

COCCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl

InChI

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

InChIKey

HOVCBFYVGKSMQH-UHFFFAOYSA-N

Compound name

8-chloro-6-(2-chlorophenyl)-1-[4-(3-methoxypropyl)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]+	485.16178	215.2
[M+Na]+	507.14372	230.0
[M+NH4]+	502.18832	221.1
[M+K]+	523.11766	222.8
[M-H]-	483.14722	218.8
[M+Na-2H]-	505.12917	220.6
[M]+	484.15395	219.0
[M]-	484.15505	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16178

215.2

[M+Na]+

507.14372

230.0

[M+NH4]+

502.18832

221.1

[M+K]+

523.11766

222.8

[M-H]-

483.14722

218.8

[M+Na-2H]-

505.12917

220.6

[M]+

484.15395

219.0

[M]-

484.15505

219.0

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

Dtxsid40237257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe