CID 59444512

94785-51-0

Structural Information

Molecular Formula
C10H12O4S
SMILES
CCOC(=O)C1=C(C(=C(S1)C(=O)O)C)C
InChI
InChI=1S/C10H12O4S/c1-4-14-10(13)8-6(3)5(2)7(15-8)9(11)12/h4H2,1-3H3,(H,11,12)
InChIKey
DKDHTAMTIISWJX-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

228.04562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 148.2
[M+Na]+ 251.034838 157.1
[M-H]- 227.038344 151.5
[M+NH4]+ 246.079443 168.4
[M+K]+ 267.008778 155.2
[M+H-H2O]+ 211.042880 143.5
[M+HCOO]- 273.043821 165.4
[M+CH3COO]- 287.059471 186.6
[M+Na-2H]- 249.020286 145.9
[M]+ 228.04507142 153.8
[M]- 228.04616858 153.8
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