CID 145915577

2303804-48-8

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
CN1C=C(C(=N1)C(=O)O)S
InChI
InChI=1S/C5H6N2O2S/c1-7-2-3(10)4(6-7)5(8)9/h2,10H,1H3,(H,8,9)
InChIKey
BYPJEKYHUPCVMM-UHFFFAOYSA-N
Compound name
1-methyl-4-sulfanylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.015 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02228 129.0
[M+Na]+ 181.00422 139.7
[M-H]- 157.00772 129.9
[M+NH4]+ 176.04882 149.4
[M+K]+ 196.97816 137.9
[M+H-H2O]+ 141.01226 123.4
[M+HCOO]- 203.01320 145.9
[M+CH3COO]- 217.02885 172.2
[M+Na-2H]- 178.98967 130.2
[M]+ 158.01445 131.9
[M]- 158.01555 131.9
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.