CID 64169439

2377035-77-1

Structural Information

Molecular Formula
C5H6N2O3S
SMILES
CSCC1=NC(=NO1)C(=O)O
InChI
InChI=1S/C5H6N2O3S/c1-11-2-3-6-4(5(8)9)7-10-3/h2H2,1H3,(H,8,9)
InChIKey
HKVFGWJREFXCRP-UHFFFAOYSA-N
Compound name
5-(methylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.00992 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.017196 132.2
[M+Na]+ 196.999138 142.1
[M-H]- 173.002644 133.4
[M+NH4]+ 192.043743 150.4
[M+K]+ 212.973078 141.6
[M+H-H2O]+ 157.007180 126.3
[M+HCOO]- 219.008121 148.6
[M+CH3COO]- 233.023771 173.1
[M+Na-2H]- 194.984586 135.0
[M]+ 174.00937142 136.6
[M]- 174.01046858 136.6
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.