CID 371096

Nsc645043

Structural Information

Molecular Formula
C16H14N2S
SMILES
CSC1=NC2=CC=CC=C2N=C(C1)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2S/c1-19-16-11-15(12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18-16/h2-10H,11H2,1H3
InChIKey
ZTKLRYVOHDXCKV-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.08777 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09505 160.7
[M+Na]+ 289.07699 168.8
[M-H]- 265.08049 166.9
[M+NH4]+ 284.12159 175.4
[M+K]+ 305.05093 167.4
[M+H-H2O]+ 249.08503 153.0
[M+HCOO]- 311.08597 176.2
[M+CH3COO]- 325.10162 171.9
[M+Na-2H]- 287.06244 165.6
[M]+ 266.08722 159.8
[M]- 266.08832 159.8
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.