CID 826703

2894-71-5

Structural Information

Molecular Formula
C15H10Cl2N2S
SMILES
C1C(=S)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C15H10Cl2N2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKey
KFUPVMCNARYHKM-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

26
Patents

319.99417 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00145 166.3
[M+Na]+ 342.98339 177.3
[M-H]- 318.98689 170.4
[M+NH4]+ 338.02799 180.0
[M+K]+ 358.95733 173.4
[M+H-H2O]+ 302.99143 159.0
[M+HCOO]- 364.99237 170.6
[M+CH3COO]- 379.00802 176.5
[M+Na-2H]- 340.96884 168.3
[M]+ 319.99362 165.2
[M]- 319.99472 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe