CID 9840971

58816-69-6

Structural Information

Molecular Formula
C18H18N2O5
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKey
BEZXGSZPWXRHIN-INIZCTEOSA-N
Compound name
ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

29
Patents

342.12158 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12886 177.5
[M+Na]+ 365.11080 188.7
[M+NH4]+ 360.15540 183.0
[M+K]+ 381.08474 186.1
[M-H]- 341.11430 181.5
[M+Na-2H]- 363.09625 183.8
[M]+ 342.12103 179.8
[M]- 342.12213 179.8
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