CID 16227564

923832-03-5

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
CCC1=CC=CC=C1N2C=NN=C2SCC(=O)O
InChI
InChI=1S/C12H13N3O2S/c1-2-9-5-3-4-6-10(9)15-8-13-14-12(15)18-7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKey
ISJRJFFVIAEUQM-UHFFFAOYSA-N
Compound name
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 159.1
[M+Na]+ 286.06207 171.1
[M+NH4]+ 281.10667 165.6
[M+K]+ 302.03601 165.3
[M-H]- 262.06557 160.1
[M+Na-2H]- 284.04752 164.7
[M]+ 263.07230 161.4
[M]- 263.07340 161.4
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.