CID 2835309

3-amino-3-(4-propoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C12H17NO3
SMILES
CCCOC1=CC=C(C=C1)C(CC(=O)O)N
InChI
InChI=1S/C12H17NO3/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15)
InChIKey
ZVIBHAHGHDNCML-UHFFFAOYSA-N
Compound name
3-amino-3-(4-propoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

223.12085 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.5
[M+Na]+ 246.11007 156.8
[M-H]- 222.11357 152.9
[M+NH4]+ 241.15467 168.3
[M+K]+ 262.08401 154.9
[M+H-H2O]+ 206.11811 145.0
[M+HCOO]- 268.11905 172.8
[M+CH3COO]- 282.13470 190.2
[M+Na-2H]- 244.09552 153.5
[M]+ 223.12030 151.5
[M]- 223.12140 151.5
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

patents stripe