CID 49767575

(4-chlorophenyl)-(2-methylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)methanone

Structural Information

Molecular Formula
C16H11ClN4OS
SMILES
CSC1=NN2C3=CC=CC=C3N=C2N1C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H11ClN4OS/c1-23-16-19-21-13-5-3-2-4-12(13)18-15(21)20(16)14(22)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKey
YBNDZLKWOKLZET-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(2-methylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0342 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.04148 177.2
[M+Na]+ 365.02342 192.6
[M-H]- 341.02692 183.1
[M+NH4]+ 360.06802 193.3
[M+K]+ 380.99736 185.5
[M+H-H2O]+ 325.03146 169.7
[M+HCOO]- 387.03240 189.6
[M+CH3COO]- 401.04805 189.6
[M+Na-2H]- 363.00887 178.4
[M]+ 342.03365 187.3
[M]- 342.03475 187.3
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.