CID 2119871

701253-01-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₅S

SMILES

CC(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC

InChI

InChI=1S/C11H15NO5S/c1-7(2)12-18(15,16)10-6-8(11(13)14)4-5-9(10)17-3/h4-7,12H,1-3H3,(H,13,14)

InChIKey

PKEODVXQCNEPJX-UHFFFAOYSA-N

Compound name

4-methoxy-3-(propan-2-ylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 273.0671 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]+	274.07438	157.1
[M+Na]+	296.05632	163.9
[M-H]-	272.05982	159.6
[M+NH4]+	291.10092	172.7
[M+K]+	312.03026	161.8
[M+H-H2O]+	256.06436	151.0
[M+HCOO]-	318.06530	173.0
[M+CH3COO]-	332.08095	196.0
[M+Na-2H]-	294.04177	158.8
[M]+	273.06655	161.2
[M]-	273.06765	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe