CID 49767582

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

Structural Information

Molecular Formula
C22H15ClN4OS
SMILES
C1=CC=C(C=C1)CSC2=NN3C4=CC=CC=C4N=C3N2C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H15ClN4OS/c23-17-12-10-16(11-13-17)20(28)26-21-24-18-8-4-5-9-19(18)27(21)25-22(26)29-14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
ORBJSHGELLZQKE-UHFFFAOYSA-N
Compound name
(2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.06552 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07280 197.9
[M+Na]+ 441.05474 211.9
[M-H]- 417.05824 206.5
[M+NH4]+ 436.09934 210.2
[M+K]+ 457.02868 203.2
[M+H-H2O]+ 401.06278 188.7
[M+HCOO]- 463.06372 209.6
[M+CH3COO]- 477.07937 208.6
[M+Na-2H]- 439.04019 198.3
[M]+ 418.06497 207.4
[M]- 418.06607 207.4
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.