CID 5702627

Phenyldehydroalanine

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC=C(C=C1)/C=C(/C(=O)O)\N
InChI
InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-
InChIKey
YWIQQKOKNPPGDO-VURMDHGXSA-N
Compound name
(Z)-2-amino-3-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

212
Patents

163.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 134.1
[M+Na]+ 186.05254 140.3
[M-H]- 162.05604 135.9
[M+NH4]+ 181.09714 153.2
[M+K]+ 202.02648 137.8
[M+H-H2O]+ 146.06058 128.4
[M+HCOO]- 208.06152 156.4
[M+CH3COO]- 222.07717 176.2
[M+Na-2H]- 184.03799 138.5
[M]+ 163.06277 130.4
[M]- 163.06387 130.4
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.