CID 163221517

2913243-97-5

Structural Information

Molecular Formula

C₁₄H₂₇NO₂

SMILES

CCCCOC(=O)CCCC1CCCC(C1)N

InChI

InChI=1S/C14H27NO2/c1-2-3-10-17-14(16)9-5-7-12-6-4-8-13(15)11-12/h12-13H,2-11,15H2,1H3

InChIKey

BFPCGLHTJHTBGI-UHFFFAOYSA-N

Compound name

butyl 4-(3-aminocyclohexyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.20418 Da
Monoisotopic Mass: 3.0
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]+	242.21146	161.9
[M+Na]+	264.19340	164.1
[M-H]-	240.19690	163.2
[M+NH4]+	259.23800	178.7
[M+K]+	280.16734	162.2
[M+H-H2O]+	224.20144	155.0
[M+HCOO]-	286.20238	180.4
[M+CH3COO]-	300.21803	196.3
[M+Na-2H]-	262.17885	161.6
[M]+	241.20363	159.3
[M]-	241.20473	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe