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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 165.5
[M+Na]+ 320.09272 171.7
[M-H]- 296.09622 169.2
[M+NH4]+ 315.13732 179.0
[M+K]+ 336.06666 168.1
[M+H-H2O]+ 280.10076 158.6
[M+HCOO]- 342.10170 176.4
[M+CH3COO]- 356.11735 197.7
[M+Na-2H]- 318.07817 165.5
[M]+ 297.10295 165.0
[M]- 297.10405 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.