CID 49767577

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

Structural Information

Molecular Formula
C13H12N4OS
SMILES
CC(=O)N1C2=NC3=CC=CC=C3N2N=C1SCC=C
InChI
InChI=1S/C13H12N4OS/c1-3-8-19-13-15-17-11-7-5-4-6-10(11)14-12(17)16(13)9(2)18/h3-7H,1,8H2,2H3
InChIKey
DUHBPTYIHCGPDA-UHFFFAOYSA-N
Compound name
1-(2-prop-2-enylsulfanyl-[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

272.07318 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 161.7
[M+Na]+ 295.06240 176.0
[M-H]- 271.06590 164.2
[M+NH4]+ 290.10700 180.0
[M+K]+ 311.03634 170.8
[M+H-H2O]+ 255.07044 154.9
[M+HCOO]- 317.07138 178.7
[M+CH3COO]- 331.08703 174.7
[M+Na-2H]- 293.04785 163.4
[M]+ 272.07263 170.4
[M]- 272.07373 170.4
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.