CID 43140819

1094404-86-0

Structural Information

Molecular Formula

C₁₀H₁₂O₅S

SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)CCO

InChI

InChI=1S/C10H12O5S/c1-7-2-3-8(10(12)13)6-9(7)16(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)

InChIKey

NUPBEKSKCRCPDC-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.04054 Da
Monoisotopic Mass: 0.4
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]+	245.047816	149.3
[M+Na]+	267.029758	157.4
[M-H]-	243.033264	150.7
[M+NH4]+	262.074363	165.8
[M+K]+	283.003698	154.1
[M+H-H2O]+	227.037800	144.0
[M+HCOO]-	289.038741	164.1
[M+CH3COO]-	303.054391	184.5
[M+Na-2H]-	265.015206	151.5
[M]+	244.03999142	152.6
[M]-	244.04108858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe