CID 11964

Naepaine

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₂

SMILES

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

InChI

InChI=1S/C14H22N2O2/c1-2-3-4-9-16-10-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11,15H2,1H3

InChIKey

UYXHCVFXDBNRQW-UHFFFAOYSA-N

Compound name

2-(pentylamino)ethyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2601
Patents: 250.16812 Da
Monoisotopic Mass: 3.1
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]+	251.17540	160.6
[M+Na]+	273.15734	165.0
[M-H]-	249.16084	162.9
[M+NH4]+	268.20194	176.9
[M+K]+	289.13128	162.3
[M+H-H2O]+	233.16538	153.0
[M+HCOO]-	295.16632	184.5
[M+CH3COO]-	309.18197	200.2
[M+Na-2H]-	271.14279	163.6
[M]+	250.16757	161.5
[M]-	250.16867	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe