CID 68338198

2751603-28-6

Structural Information

Molecular Formula
C11H14N2O4
SMILES
COC(=O)C[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C11H14N2O4/c1-17-11(14)7-9(12)6-8-2-4-10(5-3-8)13(15)16/h2-5,9H,6-7,12H2,1H3/t9-/m0/s1
InChIKey
PWQKLFFSQZWPRA-VIFPVBQESA-N
Compound name
methyl (3S)-3-amino-4-(4-nitrophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

238.09535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.102626 151.7
[M+Na]+ 261.084568 156.7
[M-H]- 237.088074 154.7
[M+NH4]+ 256.129173 167.7
[M+K]+ 277.058508 151.6
[M+H-H2O]+ 221.092610 149.6
[M+HCOO]- 283.093551 175.8
[M+CH3COO]- 297.109201 187.8
[M+Na-2H]- 259.070016 156.0
[M]+ 238.09480142 150.5
[M]- 238.09589858 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe