CID 4157220

N-octanoylanthranilate

Structural Information

Molecular Formula

C₁₅H₂₁NO₃

SMILES

CCCCCCCC(=O)NC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)

InChIKey

DIBJPKPIMHBNDD-UHFFFAOYSA-N

Compound name

2-(octanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 263.15213 Da
Monoisotopic Mass: 4.9
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]+	264.159406	163.6
[M+Na]+	286.141348	168.0
[M-H]-	262.144854	165.0
[M+NH4]+	281.185953	179.1
[M+K]+	302.115288	165.0
[M+H-H2O]+	246.149390	156.6
[M+HCOO]-	308.150331	184.7
[M+CH3COO]-	322.165981	198.3
[M+Na-2H]-	284.126796	165.1
[M]+	263.15158142	164.9
[M]-	263.15267858	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe