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

24
Patents

210.06406 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 141.7
[M+Na]+ 233.053278 147.0
[M-H]- 209.056784 143.5
[M+NH4]+ 228.097883 158.0
[M+K]+ 249.027218 141.4
[M+H-H2O]+ 193.061320 140.1
[M+HCOO]- 255.062261 164.9
[M+CH3COO]- 269.077911 179.7
[M+Na-2H]- 231.038726 146.5
[M]+ 210.06351142 137.9
[M]- 210.06460858 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