CID 23588131

2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C5H5NO3S
SMILES
C1=C(N=C(S1)CO)C(=O)O
InChI
InChI=1S/C5H5NO3S/c7-1-4-6-3(2-10-4)5(8)9/h2,7H,1H2,(H,8,9)
InChIKey
YCWNCBVSNHZJMF-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

158.99901 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.00629 129.3
[M+Na]+ 181.98823 138.4
[M-H]- 157.99173 129.7
[M+NH4]+ 177.03283 149.8
[M+K]+ 197.96217 136.3
[M+H-H2O]+ 141.99627 124.2
[M+HCOO]- 203.99721 146.1
[M+CH3COO]- 218.01286 167.8
[M+Na-2H]- 179.97368 131.0
[M]+ 158.99846 130.8
[M]- 158.99956 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

patents stripe