CID 1716297

Brn 4603616

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10152 206.4
[M+Na]+ 479.08346 216.7
[M-H]- 455.08696 212.1
[M+NH4]+ 474.12806 215.3
[M+K]+ 495.05740 211.2
[M+H-H2O]+ 439.09150 194.2
[M+HCOO]- 501.09244 206.3
[M+CH3COO]- 515.10809 213.3
[M+Na-2H]- 477.06891 204.1
[M]+ 456.09369 206.3
[M]- 456.09479 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe