CID 137368560

2-ethynylthiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C#CC1=NC(=CS1)C(=O)O
InChI
InChI=1S/C6H3NO2S/c1-2-5-7-4(3-10-5)6(8)9/h1,3H,(H,8,9)
InChIKey
LBRKCBOPPUGZRL-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 133.7
[M+Na]+ 175.97767 145.5
[M-H]- 151.98117 134.6
[M+NH4]+ 171.02227 152.9
[M+K]+ 191.95161 142.6
[M+H-H2O]+ 135.98571 122.2
[M+HCOO]- 197.98665 146.2
[M+CH3COO]- 212.00230 179.0
[M+Na-2H]- 173.96312 134.4
[M]+ 152.98790 129.9
[M]- 152.98900 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

patents stripe