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

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]+	312.126416	169.0
[M+Na]+	334.108358	173.8
[M-H]-	310.111864	173.5
[M+NH4]+	329.152963	184.6
[M+K]+	350.082298	170.4
[M+H-H2O]+	294.116400	163.0
[M+HCOO]-	356.117341	181.7
[M+CH3COO]-	370.132991	201.4
[M+Na-2H]-	332.093806	171.4
[M]+	311.11859142	167.6
[M]-	311.11968858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.