CID 26594831

845909-02-6

Structural Information

Molecular Formula
C10H12N2O4
SMILES
COC(=O)C[C@H](C1=CC(=CC=C1)[N+](=O)[O-])N
InChI
InChI=1S/C10H12N2O4/c1-16-10(13)6-9(11)7-3-2-4-8(5-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m1/s1
InChIKey
WCYSVIMUYDWOPM-SECBINFHSA-N
Compound name
methyl (3R)-3-amino-3-(3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

224.07971 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 146.4
[M+Na]+ 247.06893 157.0
[M+NH4]+ 242.11353 152.9
[M+K]+ 263.04287 155.6
[M-H]- 223.07243 148.6
[M+Na-2H]- 245.05438 150.9
[M]+ 224.07916 148.1
[M]- 224.08026 148.1
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