CID 767258

2-{[4-ethyl-5-(3-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CCN1C(=NN=C1SCC(=O)O)C2=CC=CC(=C2)C
InChI
InChI=1S/C13H15N3O2S/c1-3-16-12(10-6-4-5-9(2)7-10)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKey
DTNRMUCNAHRQKI-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(3-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 162.2
[M+Na]+ 300.07772 172.0
[M-H]- 276.08122 164.7
[M+NH4]+ 295.12232 176.5
[M+K]+ 316.05166 167.3
[M+H-H2O]+ 260.08576 154.3
[M+HCOO]- 322.08670 177.0
[M+CH3COO]- 336.10235 195.7
[M+Na-2H]- 298.06317 161.4
[M]+ 277.08795 166.5
[M]- 277.08905 166.5
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.