CID 25219823

945419-76-1

Structural Information

Molecular Formula
C16H25NO4
SMILES
CCOC(=O)CC(C1=CC(=C(C=C1)OCC(C)C)OC)N
InChI
InChI=1S/C16H25NO4/c1-5-20-16(18)9-13(17)12-6-7-14(15(8-12)19-4)21-10-11(2)3/h6-8,11,13H,5,9-10,17H2,1-4H3
InChIKey
ODDAFYLVGVNFPO-UHFFFAOYSA-N
Compound name
ethyl 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.17834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18562 172.2
[M+Na]+ 318.16756 176.9
[M-H]- 294.17106 174.8
[M+NH4]+ 313.21216 187.1
[M+K]+ 334.14150 176.2
[M+H-H2O]+ 278.17560 164.9
[M+HCOO]- 340.17654 192.9
[M+CH3COO]- 354.19219 208.3
[M+Na-2H]- 316.15301 170.8
[M]+ 295.17779 176.8
[M]- 295.17889 176.8
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.