CID 1716294

72930-61-1

Structural Information

Molecular Formula
C23H15Cl3N4S
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CSC5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H15Cl3N4S/c24-14-5-8-16(9-6-14)31-13-22-29-28-21-12-27-23(17-3-1-2-4-19(17)26)18-11-15(25)7-10-20(18)30(21)22/h1-11H,12-13H2
InChIKey
IBVLRPUJFRLXBI-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-[(4-chlorophenyl)sulfanylmethyl]-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

484.0083 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.01558 207.8
[M+Na]+ 506.99752 222.0
[M-H]- 483.00102 213.5
[M+NH4]+ 502.04212 216.5
[M+K]+ 522.97146 216.8
[M+H-H2O]+ 467.00556 195.7
[M+HCOO]- 529.00650 206.7
[M+CH3COO]- 543.02215 215.5
[M+Na-2H]- 504.98297 206.8
[M]+ 484.00775 212.1
[M]- 484.00885 212.1
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