CID 2997876

2-(ethanesulfinyl)benzoic acid

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

CCS(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChIKey

OCMTWLNYDCQWEG-UHFFFAOYSA-N

Compound name

2-ethylsulfinylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 198.03506 Da
Monoisotopic Mass: 0.9
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]+	199.04234	139.1
[M+Na]+	221.02428	146.8
[M-H]-	197.02778	141.8
[M+NH4]+	216.06888	158.1
[M+K]+	236.99822	144.2
[M+H-H2O]+	181.03232	133.6
[M+HCOO]-	243.03326	155.8
[M+CH3COO]-	257.04891	179.8
[M+Na-2H]-	219.00973	140.6
[M]+	198.03451	141.3
[M]-	198.03561	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe