CID 14952883

143468-96-6

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CCOC(=O)C(CC1=CC=CS1)C(=O)O

InChI

InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)

InChIKey

PMJNEQWWZRSFCE-UHFFFAOYSA-N

Compound name

3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3083
Patents: 228.04562 Da
Monoisotopic Mass: 1.9
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	151.8
[M+Na]+	251.03484	157.9
[M-H]-	227.03834	154.1
[M+NH4]+	246.07944	171.1
[M+K]+	267.00878	156.5
[M+H-H2O]+	211.04288	146.3
[M+HCOO]-	273.04382	168.1
[M+CH3COO]-	287.05947	183.8
[M+Na-2H]-	249.02029	150.1
[M]+	228.04507	155.6
[M]-	228.04617	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe