CID 66579877

1213151-34-8

Structural Information

Molecular Formula
C10H11FN2O4
SMILES
COC(=O)C[C@@H](C1=C(C=CC(=C1)[N+](=O)[O-])F)N
InChI
InChI=1S/C10H11FN2O4/c1-17-10(14)5-9(12)7-4-6(13(15)16)2-3-8(7)11/h2-4,9H,5,12H2,1H3/t9-/m0/s1
InChIKey
TWXFRPKCMKAXKD-VIFPVBQESA-N
Compound name
methyl (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.07028 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07756 148.6
[M+Na]+ 265.05950 155.0
[M-H]- 241.06300 150.7
[M+NH4]+ 260.10410 164.7
[M+K]+ 281.03344 149.7
[M+H-H2O]+ 225.06754 145.9
[M+HCOO]- 287.06848 172.0
[M+CH3COO]- 301.08413 188.6
[M+Na-2H]- 263.04495 152.3
[M]+ 242.06973 146.3
[M]- 242.07083 146.3
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