CID 82372758

Sodium 4-formyl-2-methyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC1=NC(=C(S1)C(=O)O)C=O
InChI
InChI=1S/C6H5NO3S/c1-3-7-4(2-8)5(11-3)6(9)10/h2H,1H3,(H,9,10)
InChIKey
GFYOSUQSKXPFGU-UHFFFAOYSA-N
Compound name
4-formyl-2-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.99901 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.006286 131.6
[M+Na]+ 193.988228 142.0
[M-H]- 169.991734 133.8
[M+NH4]+ 189.032833 152.7
[M+K]+ 209.962168 139.9
[M+H-H2O]+ 153.996270 126.6
[M+HCOO]- 215.997211 149.9
[M+CH3COO]- 230.012861 173.6
[M+Na-2H]- 191.973676 132.7
[M]+ 170.99846142 135.1
[M]- 170.99955858 135.1
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.