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

48
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.