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

14
Patents

228.04562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 148.2
[M+Na]+ 251.03484 157.1
[M-H]- 227.03834 151.5
[M+NH4]+ 246.07944 168.4
[M+K]+ 267.00878 155.2
[M+H-H2O]+ 211.04288 143.5
[M+HCOO]- 273.04382 165.4
[M+CH3COO]- 287.05947 186.6
[M+Na-2H]- 249.02029 145.9
[M]+ 228.04507 153.8
[M]- 228.04617 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