CID 3073956

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

Structural Information

Molecular Formula
C23H17ClN4S
SMILES
CSC1=CC2=NN=C(N2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H17ClN4S/c1-29-22-15-21-25-26-23(16-8-4-2-5-9-16)28(21)19-13-12-17(24)14-20(19)27(22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKey
YFTISWPTCLMZJD-UHFFFAOYSA-N
Compound name
8-chloro-5-methylsulfanyl-1,6-diphenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.08624 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09352 200.6
[M+Na]+ 439.07546 218.0
[M+NH4]+ 434.12006 209.2
[M+K]+ 455.04940 207.8
[M-H]- 415.07896 207.0
[M+Na-2H]- 437.06091 209.7
[M]+ 416.08569 206.1
[M]- 416.08679 206.1
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.