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
2
Annotation Hits

2
References

549
Patents

271.04404 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.051316 151.5
[M+Na]+ 294.033258 155.9
[M-H]- 270.036764 152.2
[M+NH4]+ 289.077863 176.1
[M+K]+ 310.007198 146.4
[M+H-H2O]+ 254.041300 153.9
[M+HCOO]- 316.042241 186.7
[M+CH3COO]- 330.057891 183.7
[M+Na-2H]- 292.018706 156.6
[M]+ 271.04349142 146.3
[M]- 271.04458858 146.3
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