CID 860284

741731-80-6

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CCN1C(=NN=C1SCC(=O)O)C2=CC=CC=C2C
InChI
InChI=1S/C13H15N3O2S/c1-3-16-12(10-7-5-4-6-9(10)2)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKey
FUJOXKPOSMNFOS-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 164.0
[M+Na]+ 300.07772 176.2
[M+NH4]+ 295.12232 170.4
[M+K]+ 316.05166 170.3
[M-H]- 276.08122 165.1
[M+Na-2H]- 298.06317 169.0
[M]+ 277.08795 166.3
[M]- 277.08905 166.3
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.