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 153.6
[M+Na]+ 271.06240 161.9
[M-H]- 247.06590 155.6
[M+NH4]+ 266.10700 168.2
[M+K]+ 287.03634 156.9
[M+H-H2O]+ 231.07044 145.2
[M+HCOO]- 293.07138 169.9
[M+CH3COO]- 307.08703 164.7
[M+Na-2H]- 269.04785 155.8
[M]+ 248.07263 154.2
[M]- 248.07373 154.2
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.