CID 3062423

Phenylalanine, 3-hydroxy-alpha-1,2-propadienyl-

Structural Information

Molecular Formula
C12H13NO3
SMILES
C=C=C[C@](CC1=CC(=CC=C1)O)(C(=O)O)N
InChI
InChI=1S/C12H13NO3/c1-2-6-12(13,11(15)16)8-9-4-3-5-10(14)7-9/h3-7,14H,1,8,13H2,(H,15,16)/t12-/m0/s1
InChIKey
ITAYJDFGGIANBG-LBPRGKRZSA-N
Compound name
(2R)-2-amino-2-[(3-hydroxyphenyl)methyl]penta-3,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

219.08954 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 149.0
[M+Na]+ 242.07876 155.3
[M-H]- 218.08226 149.4
[M+NH4]+ 237.12336 165.4
[M+K]+ 258.05270 151.2
[M+H-H2O]+ 202.08680 143.5
[M+HCOO]- 264.08774 168.6
[M+CH3COO]- 278.10339 184.8
[M+Na-2H]- 240.06421 152.6
[M]+ 219.08899 145.8
[M]- 219.09009 145.8
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

patents stripe