CID 4962403

3,4-dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C15H21NO4S
SMILES
CC1CCN(CC1)S(=O)(=O)C2=C(C(=CC(=C2)C(=O)O)C)C
InChI
InChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKey
LETYSSRRWOHJQM-UHFFFAOYSA-N
Compound name
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11914 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 169.1
[M+Na]+ 334.10836 175.8
[M-H]- 310.11186 173.1
[M+NH4]+ 329.15296 182.4
[M+K]+ 350.08230 172.0
[M+H-H2O]+ 294.11640 162.3
[M+HCOO]- 356.11734 179.7
[M+CH3COO]- 370.13299 202.0
[M+Na-2H]- 332.09381 168.1
[M]+ 311.11859 169.4
[M]- 311.11969 169.4
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.