CID 112594375

[3-chloro-5-(ethanesulfonyl)phenyl]methanol

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

CCS(=O)(=O)C1=CC(=CC(=C1)CO)Cl

InChI

InChI=1S/C9H11ClO3S/c1-2-14(12,13)9-4-7(6-11)3-8(10)5-9/h3-5,11H,2,6H2,1H3

InChIKey

NCPIPZLVUACVJQ-UHFFFAOYSA-N

Compound name

(3-chloro-5-ethylsulfonylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.01175 Da
Monoisotopic Mass: 1.3
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]+	235.01903	148.4
[M+Na]+	257.00097	161.0
[M+NH4]+	252.04557	156.3
[M+K]+	272.97491	153.3
[M-H]-	233.00447	148.9
[M+Na-2H]-	254.98642	153.5
[M]+	234.01120	151.1
[M]-	234.01230	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe