CID 1716297

85677-80-1

Structural Information

Molecular Formula

C₂₃H₂₂Cl₂N₄S

SMILES

C1CCC(CC1)SCC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H22Cl2N4S/c24-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)25)26-13-21-27-28-22(29(20)21)14-30-16-6-2-1-3-7-16/h4-5,8-12,16H,1-3,6-7,13-14H2

InChIKey

LAJXTBDKKUXQQB-UHFFFAOYSA-N

Compound name

8-chloro-6-(2-chlorophenyl)-1-(cyclohexylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 456.09424 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

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]+	457.101516	206.4
[M+Na]+	479.083458	216.7
[M-H]-	455.086964	212.1
[M+NH4]+	474.128063	215.3
[M+K]+	495.057398	211.2
[M+H-H2O]+	439.091500	194.2
[M+HCOO]-	501.092441	206.3
[M+CH3COO]-	515.108091	213.3
[M+Na-2H]-	477.068906	204.1
[M]+	456.09369142	206.3
[M]-	456.09478858	206.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe