CID 104007

5-chlorosulfonyl-2-methoxybenzoic acid

Structural Information

Molecular Formula

C₈H₇ClO₅S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

OUBZCDOQEMLMAB-UHFFFAOYSA-N

Compound name

5-chlorosulfonyl-2-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 249.97028 Da
Monoisotopic Mass: 1.2
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]+	250.97756	148.9
[M+Na]+	272.95950	160.3
[M+NH4]+	268.00410	155.3
[M+K]+	288.93344	154.7
[M-H]-	248.96300	147.9
[M+Na-2H]-	270.94495	152.9
[M]+	249.96973	150.8
[M]-	249.97083	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe