CID 3071076

87253-03-0

Structural Information

Molecular Formula
C18H29NO2
SMILES
CCCCCCCCOC(=O)CCC(C1=CC=CC=C1)N
InChI
InChI=1S/C18H29NO2/c1-2-3-4-5-6-10-15-21-18(20)14-13-17(19)16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKey
FCHYKMZLRDIJNP-UHFFFAOYSA-N
Compound name
octyl 4-amino-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.21982 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 176.5
[M+Na]+ 314.20904 178.8
[M-H]- 290.21254 177.8
[M+NH4]+ 309.25364 191.1
[M+K]+ 330.18298 175.7
[M+H-H2O]+ 274.21708 168.5
[M+HCOO]- 336.21802 197.0
[M+CH3COO]- 350.23367 206.8
[M+Na-2H]- 312.19449 176.4
[M]+ 291.21927 178.6
[M]- 291.22037 178.6
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.