CID 170251

Einecs 258-022-3

Structural Information

Molecular Formula

C₁₈H₃₇NO₂

SMILES

CCCCCCCCCCCCOC(=O)CCCCCN

InChI

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-14-17-21-18(20)15-12-11-13-16-19/h2-17,19H2,1H3

InChIKey

HOBFNYJWHAJAHL-UHFFFAOYSA-N

Compound name

dodecyl 6-aminohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 73
Patents: 299.28244 Da
Monoisotopic Mass: 5.8
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]+	300.289716	183.1
[M+Na]+	322.271658	184.5
[M-H]-	298.275164	180.5
[M+NH4]+	317.316263	197.8
[M+K]+	338.245598	181.5
[M+H-H2O]+	282.279700	175.7
[M+HCOO]-	344.280641	202.9
[M+CH3COO]-	358.296291	210.7
[M+Na-2H]-	320.257106	181.6
[M]+	299.28189142	188.5
[M]-	299.28298858	188.5

Literature stripe

literature stripe

Patent stripe

patents stripe