CID 45083946

89283-79-4

Structural Information

Molecular Formula
C5H3NO3S
SMILES
C1=C(N=C(S1)C=O)C(=O)O
InChI
InChI=1S/C5H3NO3S/c7-1-4-6-3(2-10-4)5(8)9/h1-2H,(H,8,9)
InChIKey
DWYUJPDNWBOFEI-UHFFFAOYSA-N
Compound name
2-formyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

156.98337 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.99065 127.9
[M+Na]+ 179.97259 137.9
[M-H]- 155.97609 129.9
[M+NH4]+ 175.01719 149.2
[M+K]+ 195.94653 136.0
[M+H-H2O]+ 139.98063 122.7
[M+HCOO]- 201.98157 146.5
[M+CH3COO]- 215.99722 169.5
[M+Na-2H]- 177.95804 130.1
[M]+ 156.98282 130.6
[M]- 156.98392 130.6
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