CID 1427946

2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C5H7N3O2S
SMILES
CN1C=NN=C1SCC(=O)O
InChI
InChI=1S/C5H7N3O2S/c1-8-3-6-7-5(8)11-2-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey
DYBWSXCOOHHRFY-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

173.0259 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03318 133.4
[M+Na]+ 196.01512 143.4
[M-H]- 172.01862 132.6
[M+NH4]+ 191.05972 151.6
[M+K]+ 211.98906 141.5
[M+H-H2O]+ 156.02316 126.7
[M+HCOO]- 218.02410 149.1
[M+CH3COO]- 232.03975 174.0
[M+Na-2H]- 194.00057 135.2
[M]+ 173.02535 136.4
[M]- 173.02645 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe