CID 63743636

2-methyl-3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CC1CCCN(C1)S(=O)(=O)C2=CC=CC(=C2C)C(=O)O
InChI
InChI=1S/C14H19NO4S/c1-10-5-4-8-15(9-10)20(18,19)13-7-3-6-12(11(13)2)14(16)17/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,16,17)
InChIKey
JZOVZBSMDFSFGR-UHFFFAOYSA-N
Compound name
2-methyl-3-(3-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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.