CID 646719

101116-05-6

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CN(C1CCCCC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H19NO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h7-10,12H,2-6H2,1H3,(H,16,17)

InChIKey

YDLBZBGMPDONSY-UHFFFAOYSA-N

Compound name

4-[cyclohexyl(methyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 2.4
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]+	298.110776	165.0
[M+Na]+	320.092718	168.7
[M-H]-	296.096224	170.7
[M+NH4]+	315.137323	179.5
[M+K]+	336.066658	166.5
[M+H-H2O]+	280.100760	157.9
[M+HCOO]-	342.101701	178.7
[M+CH3COO]-	356.117351	200.9
[M+Na-2H]-	318.078166	166.3
[M]+	297.10295142	163.7
[M]-	297.10404858	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.