CID 43140992

2-chloro-5-(ethanesulfonyl)benzoic acid

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

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

InChI

InChI=1S/C9H9ClO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)

InChIKey

CJHDNODBCUENAN-UHFFFAOYSA-N

Compound name

2-chloro-5-ethylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 247.99101 Da
Monoisotopic Mass: 1.8
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]+	248.99829	150.5
[M+Na]+	270.98023	162.2
[M+NH4]+	266.02483	157.4
[M+K]+	286.95417	155.8
[M-H]-	246.98373	150.0
[M+Na-2H]-	268.96568	154.7
[M]+	247.99046	152.6
[M]-	247.99156	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe