CID 7266694

N-(2,4-dinitrophenyl)-l-phenylalanine

Structural Information

Molecular Formula
C15H13N3O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/t13-/m0/s1
InChIKey
HJQHTLAEPSKXQJ-ZDUSSCGKSA-N
Compound name
(2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

21
Patents

331.08044 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.087716 171.0
[M+Na]+ 354.069658 173.0
[M-H]- 330.073164 175.7
[M+NH4]+ 349.114263 180.5
[M+K]+ 370.043598 162.5
[M+H-H2O]+ 314.077700 171.2
[M+HCOO]- 376.078641 194.0
[M+CH3COO]- 390.094291 197.5
[M+Na-2H]- 352.055106 177.4
[M]+ 331.07989142 166.5
[M]- 331.08098858 166.5
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