CID 100495

Pentyl anthranilate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCCOC(=O)C1=CC=CC=C1N

InChI

InChI=1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3

InChIKey

JCKCYPSMCQDSHT-UHFFFAOYSA-N

Compound name

pentyl 2-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 207.12593 Da
Monoisotopic Mass: 4.0
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]+	208.133206	147.9
[M+Na]+	230.115148	154.1
[M-H]-	206.118654	150.8
[M+NH4]+	225.159753	166.4
[M+K]+	246.089088	152.0
[M+H-H2O]+	190.123190	141.4
[M+HCOO]-	252.124131	171.5
[M+CH3COO]-	266.139781	189.0
[M+Na-2H]-	228.100596	151.7
[M]+	207.12538142	148.9
[M]-	207.12647858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe