CID 121598651

2-(4-sulfanyl-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
C1=C(C=NN1CC(=O)O)S
InChI
InChI=1S/C5H6N2O2S/c8-5(9)3-7-2-4(10)1-6-7/h1-2,10H,3H2,(H,8,9)
InChIKey
NNGKMJGOWGDHCP-UHFFFAOYSA-N
Compound name
2-(4-sulfanylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.015 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02228 129.4
[M+Na]+ 181.00422 139.4
[M-H]- 157.00772 130.0
[M+NH4]+ 176.04882 149.6
[M+K]+ 196.97816 137.6
[M+H-H2O]+ 141.01226 123.5
[M+HCOO]- 203.01320 146.4
[M+CH3COO]- 217.02885 171.1
[M+Na-2H]- 178.98967 131.4
[M]+ 158.01445 132.0
[M]- 158.01555 132.0
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.