CID 49767576

3h-[1,2,4]triazolo[1,5-a]benzimidazole, 3-acetyl-2-(ethylthio)-

Structural Information

Molecular Formula
C12H12N4OS
SMILES
CCSC1=NN2C3=CC=CC=C3N=C2N1C(=O)C
InChI
InChI=1S/C12H12N4OS/c1-3-18-12-14-16-10-7-5-4-6-9(10)13-11(16)15(12)8(2)17/h4-7H,3H2,1-2H3
InChIKey
OZZSYUAFCQJBAX-UHFFFAOYSA-N
Compound name
1-(2-ethylsulfanyl-[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

260.07318 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08046 157.6
[M+Na]+ 283.06240 172.2
[M-H]- 259.06590 160.3
[M+NH4]+ 278.10700 176.6
[M+K]+ 299.03634 167.8
[M+H-H2O]+ 243.07044 151.1
[M+HCOO]- 305.07138 174.8
[M+CH3COO]- 319.08703 171.1
[M+Na-2H]- 281.04785 160.0
[M]+ 260.07263 166.7
[M]- 260.07373 166.7
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.