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]+ 153.995726 135.0
[M+Na]+ 175.977668 146.3
[M-H]- 151.981174 135.7
[M+NH4]+ 171.022273 154.1
[M+K]+ 191.951608 143.3
[M+H-H2O]+ 135.985710 123.3
[M+HCOO]- 197.986651 147.5
[M+CH3COO]- 212.002301 176.8
[M+Na-2H]- 173.963116 136.3
[M]+ 152.98790142 130.8
[M]- 152.98899858 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.