CID 120656

3,5-difluorotyrosine

Structural Information

Molecular Formula
C9H9F2NO3
SMILES
C1=C(C=C(C(=C1F)O)F)CC(C(=O)O)N
InChI
InChI=1S/C9H9F2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKey
KPKMCRFCNWVLDA-UHFFFAOYSA-N
Compound name
2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

53
Patents

217.05505 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06233 142.4
[M+Na]+ 240.04427 150.5
[M-H]- 216.04777 140.9
[M+NH4]+ 235.08887 159.2
[M+K]+ 256.01821 147.6
[M+H-H2O]+ 200.05231 135.2
[M+HCOO]- 262.05325 160.9
[M+CH3COO]- 276.06890 186.7
[M+Na-2H]- 238.02972 142.9
[M]+ 217.05450 137.9
[M]- 217.05560 137.9
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