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 177.1
[M+Na]+ 363.04415 192.6
[M+NH4]+ 358.08875 185.6
[M+K]+ 379.01809 184.2
[M-H]- 339.04765 181.0
[M+Na-2H]- 361.02960 184.5
[M]+ 340.05438 181.4
[M]- 340.05548 181.4
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

No patent data available for this compound.