CID 826706

4547-02-8

Structural Information

Molecular Formula
C15H11ClN2S
SMILES
C1C(=S)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey
ULILTJWAJZIROM-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

103
Patents

286.03314 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.040416 161.9
[M+Na]+ 309.022358 171.3
[M-H]- 285.025864 166.5
[M+NH4]+ 304.066963 176.1
[M+K]+ 324.996298 167.9
[M+H-H2O]+ 269.030400 154.6
[M+HCOO]- 331.031341 170.9
[M+CH3COO]- 345.046991 172.4
[M+Na-2H]- 307.007806 165.1
[M]+ 286.03259142 159.4
[M]- 286.03368858 159.4
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