CID 5276843

Butyl 2-amino-3-(4-hexoxyphenyl)propanoate

Structural Information

Molecular Formula
C19H31NO3
SMILES
CCCCCCOC1=CC=C(C=C1)CC(C(=O)OCCCC)N
InChI
InChI=1S/C19H31NO3/c1-3-5-7-8-14-22-17-11-9-16(10-12-17)15-18(20)19(21)23-13-6-4-2/h9-12,18H,3-8,13-15,20H2,1-2H3
InChIKey
JLJJVFVXRSHKMJ-UHFFFAOYSA-N
Compound name
butyl 2-amino-3-(4-hexoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.2304 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23768 183.5
[M+Na]+ 344.21962 186.3
[M-H]- 320.22312 185.1
[M+NH4]+ 339.26422 197.2
[M+K]+ 360.19356 183.6
[M+H-H2O]+ 304.22766 175.4
[M+HCOO]- 366.22860 204.0
[M+CH3COO]- 380.24425 213.0
[M+Na-2H]- 342.20507 182.3
[M]+ 321.22985 187.9
[M]- 321.23095 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.