CID 24208907

2-((dicyclohexylamino)carbonyl)benzoic acid

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

C1CCC(CC1)N(C2CCCCC2)C(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H27NO3/c22-19(17-13-7-8-14-18(17)20(23)24)21(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,23,24)

InChIKey

SLEVHEUSHMZZMJ-UHFFFAOYSA-N

Compound name

2-(dicyclohexylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 329.1991 Da
Monoisotopic Mass: 4.5
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]+	330.206376	179.2
[M+Na]+	352.188318	177.7
[M-H]-	328.191824	186.0
[M+NH4]+	347.232923	190.8
[M+K]+	368.162258	175.2
[M+H-H2O]+	312.196360	169.9
[M+HCOO]-	374.197301	193.1
[M+CH3COO]-	388.212951	210.8
[M+Na-2H]-	350.173766	176.8
[M]+	329.19855142	169.6
[M]-	329.19964858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe