CID 40787457

(r)-2-amino-3-(2,4-dinitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9N3O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C[C@H](C(=O)O)N
InChI
InChI=1S/C9H9N3O6/c10-7(9(13)14)3-5-1-2-6(11(15)16)4-8(5)12(17)18/h1-2,4,7H,3,10H2,(H,13,14)/t7-/m1/s1
InChIKey
LLVUHQYJZJUDAM-SSDOTTSWSA-N
Compound name
(2R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

255.04913 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.056406 150.1
[M+Na]+ 278.038348 154.4
[M-H]- 254.041854 151.9
[M+NH4]+ 273.082953 163.1
[M+K]+ 294.012288 145.1
[M+H-H2O]+ 238.046390 152.4
[M+HCOO]- 300.047331 173.4
[M+CH3COO]- 314.062981 182.9
[M+Na-2H]- 276.023796 155.8
[M]+ 255.04858142 145.0
[M]- 255.04967858 145.0
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

No patent data available for this compound.