CID 254566

2-[(5-methyl-1h-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C5H7N3O2S
SMILES
CC1=NC(=NN1)SCC(=O)O
InChI
InChI=1S/C5H7N3O2S/c1-3-6-5(8-7-3)11-2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
InChIKey
OJUNWHNRDPRNBR-UHFFFAOYSA-N
Compound name
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

5
Patents

173.0259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03318 134.0
[M+Na]+ 196.01512 143.5
[M-H]- 172.01862 131.8
[M+NH4]+ 191.05972 151.5
[M+K]+ 211.98906 140.7
[M+H-H2O]+ 156.02316 127.6
[M+HCOO]- 218.02410 148.2
[M+CH3COO]- 232.03975 171.4
[M+Na-2H]- 194.00057 135.3
[M]+ 173.02535 135.1
[M]- 173.02645 135.1
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