CID 439948

3,5-dinitro-l-tyrosine

Structural Information

Molecular Formula
C9H9N3O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1
InChIKey
SAZOSDSFLRXREA-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

563
Patents

271.04404 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05132 157.8
[M+Na]+ 294.03326 164.0
[M+NH4]+ 289.07786 166.7
[M+K]+ 310.00720 173.5
[M-H]- 270.03676 153.6
[M+Na-2H]- 292.01871 156.3
[M]+ 271.04349 159.6
[M]- 271.04459 159.6
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