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]+ 172.00629 131.6
[M+Na]+ 193.98823 142.0
[M-H]- 169.99173 133.8
[M+NH4]+ 189.03283 152.7
[M+K]+ 209.96217 139.9
[M+H-H2O]+ 153.99627 126.6
[M+HCOO]- 215.99721 149.9
[M+CH3COO]- 230.01286 173.6
[M+Na-2H]- 191.97368 132.7
[M]+ 170.99846 135.1
[M]- 170.99956 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.