CID 170910036

5-ethynyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C#CC1=C(N=CS1)C(=O)O
InChI
InChI=1S/C6H3NO2S/c1-2-4-5(6(8)9)7-3-10-4/h1,3H,(H,8,9)
InChIKey
MYDFIJXOIQJIAS-UHFFFAOYSA-N
Compound name
5-ethynyl-1,3-thiazole-4-carboxylic 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 133.7
[M+Na]+ 175.977668 145.5
[M-H]- 151.981174 134.6
[M+NH4]+ 171.022273 152.9
[M+K]+ 191.951608 142.6
[M+H-H2O]+ 135.985710 122.2
[M+HCOO]- 197.986651 146.2
[M+CH3COO]- 212.002301 179.0
[M+Na-2H]- 173.963116 134.4
[M]+ 152.98790142 129.9
[M]- 152.98899858 129.9
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.