CID 767900

4-chloro-3-(morpholine-4-sulfonyl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₅S

SMILES

C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C11H12ClNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)

InChIKey

FHALQCKQZFYPGB-UHFFFAOYSA-N

Compound name

4-chloro-3-morpholin-4-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 10
Patents: 305.01248 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]+	306.01976	162.2
[M+Na]+	328.00170	173.4
[M+NH4]+	323.04630	168.3
[M+K]+	343.97564	167.9
[M-H]-	304.00520	163.9
[M+Na-2H]-	325.98715	166.5
[M]+	305.01193	164.8
[M]-	305.01303	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe