CID 13706

P-nitrophenylalanine

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey
GTVVZTAFGPQSPC-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

12539
Patents

210.06406 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.7
[M+Na]+ 233.05328 147.0
[M-H]- 209.05678 143.5
[M+NH4]+ 228.09788 158.0
[M+K]+ 249.02722 141.4
[M+H-H2O]+ 193.06132 140.1
[M+HCOO]- 255.06226 164.9
[M+CH3COO]- 269.07791 179.7
[M+Na-2H]- 231.03873 146.5
[M]+ 210.06351 137.9
[M]- 210.06461 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