CID 30867049

Ex-a10128

Structural Information

Molecular Formula
C11H12N4OS
SMILES
CC1=CC=CC=C1SCC(=O)NC2=NC=NN2
InChI
InChI=1S/C11H12N4OS/c1-8-4-2-3-5-9(8)17-6-10(16)14-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H2,12,13,14,15,16)
InChIKey
OUFSRNWPZNRBAK-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07318 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 154.1
[M+Na]+ 271.06240 165.1
[M+NH4]+ 266.10700 160.8
[M+K]+ 287.03634 159.3
[M-H]- 247.06590 155.8
[M+Na-2H]- 269.04785 160.4
[M]+ 248.07263 156.3
[M]- 248.07373 156.3
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.