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 146.8
[M+Na]+ 238.01444 155.7
[M+NH4]+ 233.05904 152.8
[M+K]+ 253.98838 152.5
[M-H]- 214.01794 145.2
[M+Na-2H]- 235.99989 148.5
[M]+ 215.02467 147.7
[M]- 215.02577 147.7
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