CID 25706

Pentyl 4-aminobenzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3

InChIKey

VKYWCHMXHQTCJQ-UHFFFAOYSA-N

Compound name

pentyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 207.12593 Da
Monoisotopic Mass: 3.5
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]+	208.13321	147.8
[M+Na]+	230.11515	158.7
[M+NH4]+	225.15975	155.3
[M+K]+	246.08909	152.5
[M-H]-	206.11865	149.7
[M+Na-2H]-	228.10060	153.3
[M]+	207.12538	149.7
[M]-	207.12648	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe