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]+ 164.070596 134.1
[M+Na]+ 186.052538 140.3
[M-H]- 162.056044 135.9
[M+NH4]+ 181.097143 153.2
[M+K]+ 202.026478 137.8
[M+H-H2O]+ 146.060580 128.4
[M+HCOO]- 208.061521 156.4
[M+CH3COO]- 222.077171 176.2
[M+Na-2H]- 184.037986 138.5
[M]+ 163.06277142 130.4
[M]- 163.06386858 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.