CID 2770972

749219-29-2

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)

InChIKey

RDLUCWBSZMWQDA-UHFFFAOYSA-N

Compound name

4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 297.1035 Da
Monoisotopic Mass: 2.3
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

patents stripe