CID 57571640

1030012-66-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

215.02522 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 144.0
[M+Na]+ 238.01444 153.0
[M-H]- 214.01794 145.9
[M+NH4]+ 233.05904 163.1
[M+K]+ 253.98838 151.5
[M+H-H2O]+ 198.02248 138.5
[M+HCOO]- 260.02342 160.8
[M+CH3COO]- 274.03907 182.0
[M+Na-2H]- 235.99989 143.2
[M]+ 215.02467 148.9
[M]- 215.02577 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

patents stripe