CID 137701406

2-(ethoxycarbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CCOC(=O)C1=NC(=C(S1)C)C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-3-13-8(12)6-9-5(7(10)11)4(2)14-6/h3H2,1-2H3,(H,10,11)
InChIKey
UUORYRLMSXSVLB-UHFFFAOYSA-N
Compound name
2-ethoxycarbonyl-5-methyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.02522 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 144.0
[M+Na]+ 238.014438 153.0
[M-H]- 214.017944 145.9
[M+NH4]+ 233.059043 163.1
[M+K]+ 253.988378 151.5
[M+H-H2O]+ 198.022480 138.5
[M+HCOO]- 260.023421 160.8
[M+CH3COO]- 274.039071 182.0
[M+Na-2H]- 235.999886 143.2
[M]+ 215.02467142 148.9
[M]- 215.02576858 148.9
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.