CID 3085692

Isononyl 6-aminohexanoate

Structural Information

Molecular Formula
C15H31NO2
SMILES
CC(C)CCCCCCOC(=O)CCCCCN
InChI
InChI=1S/C15H31NO2/c1-14(2)10-6-3-4-9-13-18-15(17)11-7-5-8-12-16/h14H,3-13,16H2,1-2H3
InChIKey
YTBVJJCLLLCHCU-UHFFFAOYSA-N
Compound name
7-methyloctyl 6-aminohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.23547 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.242746 170.6
[M+Na]+ 280.224688 173.1
[M-H]- 256.228194 168.8
[M+NH4]+ 275.269293 187.1
[M+K]+ 296.198628 171.4
[M+H-H2O]+ 240.232730 164.0
[M+HCOO]- 302.233671 190.5
[M+CH3COO]- 316.249321 202.5
[M+Na-2H]- 278.210136 169.4
[M]+ 257.23492142 174.3
[M]- 257.23601858 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.