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

literature stripe

Patent stripe

patents stripe