CID 3073954

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-5-(methylthio)-6-phenyl-

Structural Information

Molecular Formula
C17H13ClN4S
SMILES
CSC1=CC2=NN=CN2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN4S/c1-23-17-10-16-20-19-11-21(16)14-8-7-12(18)9-15(14)22(17)13-5-3-2-4-6-13/h2-11H,1H3
InChIKey
UIMJLQLRHPCKMC-UHFFFAOYSA-N
Compound name
8-chloro-5-methylsulfanyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.05493 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06221 177.9
[M+Na]+ 363.04415 190.6
[M-H]- 339.04765 183.1
[M+NH4]+ 358.08875 191.3
[M+K]+ 379.01809 186.6
[M+H-H2O]+ 323.05219 168.0
[M+HCOO]- 385.05313 187.0
[M+CH3COO]- 399.06878 188.4
[M+Na-2H]- 361.02960 180.3
[M]+ 340.05438 180.8
[M]- 340.05548 180.8
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

No patent data available for this compound.