CID 131171922

3-(1,3-thiazol-2-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C1=CSC(=N1)C#CC(=O)O
InChI
InChI=1S/C6H3NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,(H,8,9)
InChIKey
FFHOROKIMINVEL-UHFFFAOYSA-N
Compound name
3-(1,3-thiazol-2-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.98845 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.99573 135.0
[M+Na]+ 175.97767 146.3
[M-H]- 151.98117 135.7
[M+NH4]+ 171.02227 154.1
[M+K]+ 191.95161 143.3
[M+H-H2O]+ 135.98571 123.3
[M+HCOO]- 197.98665 147.5
[M+CH3COO]- 212.00230 176.8
[M+Na-2H]- 173.96312 136.3
[M]+ 152.98790 130.8
[M]- 152.98900 130.8
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.