CID 49767579

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

Structural Information

Molecular Formula
C13H14N4OS
SMILES
CC(C)SC1=NN2C3=CC=CC=C3N=C2N1C(=O)C
InChI
InChI=1S/C13H14N4OS/c1-8(2)19-13-15-17-11-7-5-4-6-10(11)14-12(17)16(13)9(3)18/h4-8H,1-3H3
InChIKey
MSMSAZKBQDFNLO-UHFFFAOYSA-N
Compound name
1-(2-propan-2-ylsulfanyl-[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

274.08884 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09612 162.3
[M+Na]+ 297.07806 176.0
[M-H]- 273.08156 165.0
[M+NH4]+ 292.12266 180.6
[M+K]+ 313.05200 171.9
[M+H-H2O]+ 257.08610 155.8
[M+HCOO]- 319.08704 178.1
[M+CH3COO]- 333.10269 175.3
[M+Na-2H]- 295.06351 163.2
[M]+ 274.08829 171.2
[M]- 274.08939 171.2
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.