CID 852334

690646-16-3

Structural Information

Molecular Formula
C15H21NO4S
SMILES
CC1=CC(=C(C=C1)C)S(=O)(=O)NC2(CCCCC2)C(=O)O
InChI
InChI=1S/C15H21NO4S/c1-11-6-7-12(2)13(10-11)21(19,20)16-15(14(17)18)8-4-3-5-9-15/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKey
HHRGSMBNCDFMLE-UHFFFAOYSA-N
Compound name
1-[(2,5-dimethylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11914 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 169.0
[M+Na]+ 334.10836 173.8
[M-H]- 310.11186 173.5
[M+NH4]+ 329.15296 184.6
[M+K]+ 350.08230 170.4
[M+H-H2O]+ 294.11640 163.0
[M+HCOO]- 356.11734 181.7
[M+CH3COO]- 370.13299 201.4
[M+Na-2H]- 332.09381 171.4
[M]+ 311.11859 167.6
[M]- 311.11969 167.6
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.