CID 3032984

2h-1,5-benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-

Structural Information

Molecular Formula
C15H12N2S
SMILES
C1C(=NC2=CC=CC=C2NC1=S)C3=CC=CC=C3
InChI
InChI=1S/C15H12N2S/c18-15-10-14(11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18)
InChIKey
FXJFEZPRBYYKHS-UHFFFAOYSA-N
Compound name
4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

252.07211 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07939 156.8
[M+Na]+ 275.06133 164.1
[M-H]- 251.06483 161.5
[M+NH4]+ 270.10593 171.1
[M+K]+ 291.03527 161.8
[M+H-H2O]+ 235.06937 149.6
[M+HCOO]- 297.07031 170.0
[M+CH3COO]- 311.08596 167.3
[M+Na-2H]- 273.04678 161.0
[M]+ 252.07156 152.1
[M]- 252.07266 152.1
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