CID 706689

734529-57-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

210.06406 Da
Monoisotopic Mass

-2.1
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

No literature data available for this compound.

Patent stripe

patents stripe