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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.05290	151.3
[M+Na]+	251.03484	160.3
[M+NH4]+	246.07944	157.8
[M+K]+	267.00878	156.6
[M-H]-	227.03834	150.5
[M+Na-2H]-	249.02029	152.8
[M]+	228.04507	152.5
[M]-	228.04617	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe