CID 204425

16277-16-0

Structural Information

Molecular Formula
C11H13NO4
SMILES
COC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)C=O
InChI
InChI=1S/C11H13NO4/c1-16-10-3-2-7(4-8(10)6-13)5-9(12)11(14)15/h2-4,6,9H,5,12H2,1H3,(H,14,15)/t9-/m0/s1
InChIKey
WEIAVLFHJDIOBA-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(3-formyl-4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.5
[M+Na]+ 246.07368 158.2
[M+NH4]+ 241.11828 154.2
[M+K]+ 262.04762 154.6
[M-H]- 222.07718 148.5
[M+Na-2H]- 244.05913 152.1
[M]+ 223.08391 149.4
[M]- 223.08501 149.4
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.