CID 26594831

Methyl (3r)-3-amino-3-(3-nitrophenyl)propanoate hydrochloride

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]+ 225.086986 146.9
[M+Na]+ 247.068928 152.3
[M-H]- 223.072434 150.0
[M+NH4]+ 242.113533 163.5
[M+K]+ 263.042868 147.4
[M+H-H2O]+ 207.076970 144.9
[M+HCOO]- 269.077911 171.3
[M+CH3COO]- 283.093561 184.7
[M+Na-2H]- 245.054376 151.7
[M]+ 224.07916142 145.3
[M]- 224.08025858 145.3
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