CID 49767581

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

Structural Information

Molecular Formula
C17H14N4OS
SMILES
CC(=O)N1C2=NC3=CC=CC=C3N2N=C1SCC4=CC=CC=C4
InChI
InChI=1S/C17H14N4OS/c1-12(22)20-16-18-14-9-5-6-10-15(14)21(16)19-17(20)23-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKey
ZORUDAKPKQKLTE-UHFFFAOYSA-N
Compound name
1-(2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.08884 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09612 174.3
[M+Na]+ 345.07806 188.0
[M-H]- 321.08156 180.0
[M+NH4]+ 340.12266 190.2
[M+K]+ 361.05200 181.8
[M+H-H2O]+ 305.08610 166.4
[M+HCOO]- 367.08704 191.3
[M+CH3COO]- 381.10269 186.6
[M+Na-2H]- 343.06351 176.4
[M]+ 322.08829 182.5
[M]- 322.08939 182.5
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.