CID 3422187

2-methyl-5-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CC1CCCCN1S(=O)(=O)C2=CC(=C(C=C2)C)C(=O)O

InChI

InChI=1S/C14H19NO4S/c1-10-6-7-12(9-13(10)14(16)17)20(18,19)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)

InChIKey

ODHGDCMMIGKPGS-UHFFFAOYSA-N

Compound name

2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 2.2
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]+	298.110776	165.5
[M+Na]+	320.092718	171.7
[M-H]-	296.096224	169.2
[M+NH4]+	315.137323	179.0
[M+K]+	336.066658	168.1
[M+H-H2O]+	280.100760	158.6
[M+HCOO]-	342.101701	176.4
[M+CH3COO]-	356.117351	197.7
[M+Na-2H]-	318.078166	165.5
[M]+	297.10295142	165.0
[M]-	297.10404858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.