CID 87500

Hexyl anthranilate

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

CCCCCCOC(=O)C1=CC=CC=C1N

InChI

InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10,14H2,1H3

InChIKey

YMQOKTHPONOAKK-UHFFFAOYSA-N

Compound name

hexyl 2-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 27
Patents: 221.14159 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]+	222.14887	152.5
[M+Na]+	244.13081	158.3
[M-H]-	220.13431	155.2
[M+NH4]+	239.17541	170.5
[M+K]+	260.10475	155.9
[M+H-H2O]+	204.13885	145.8
[M+HCOO]-	266.13979	175.8
[M+CH3COO]-	280.15544	192.1
[M+Na-2H]-	242.11626	155.8
[M]+	221.14104	153.9
[M]-	221.14214	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe