CID 2803694

5-amino-3-(4-methoxyphenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
COC1=CC=C(C=C1)C(CC(=O)N)CC(=O)O
InChI
InChI=1S/C12H15NO4/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H2,13,14)(H,15,16)
InChIKey
TWOBZOCYRADJOC-UHFFFAOYSA-N
Compound name
5-amino-3-(4-methoxyphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

237.10011 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.0
[M+Na]+ 260.089328 158.3
[M-H]- 236.092834 154.6
[M+NH4]+ 255.133933 169.1
[M+K]+ 276.063268 156.9
[M+H-H2O]+ 220.097370 146.5
[M+HCOO]- 282.098311 173.7
[M+CH3COO]- 296.113961 192.5
[M+Na-2H]- 258.074776 153.9
[M]+ 237.09956142 153.2
[M]- 237.10065858 153.2
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