CID 2763351

18926-41-5

Structural Information

Molecular Formula

C₁₁H₁₂O₄S

SMILES

CCOC(=O)CSC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H12O4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)

InChIKey

PIYOYRCYHLJDCQ-UHFFFAOYSA-N

Compound name

2-(2-ethoxy-2-oxoethyl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 240.04562 Da
Monoisotopic Mass: 2.2
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]+	241.05290	152.0
[M+Na]+	263.03484	162.2
[M+NH4]+	258.07944	158.7
[M+K]+	279.00878	155.7
[M-H]-	239.03834	152.0
[M+Na-2H]-	261.02029	155.8
[M]+	240.04507	153.7
[M]-	240.04617	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe