CID 86247752

89380-72-3

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC1=NSC(=C1C(=O)O)C=O
InChI
InChI=1S/C6H5NO3S/c1-3-5(6(9)10)4(2-8)11-7-3/h2H,1H3,(H,9,10)
InChIKey
VWAPTTQOELWCFX-UHFFFAOYSA-N
Compound name
5-formyl-3-methyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.99901 Da
Monoisotopic Mass

0.7
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

literature stripe

Patent stripe

patents stripe