CID 4095662

3642-91-9

Structural Information

Molecular Formula
C17H16N2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O6/c20-16(25-15-8-6-14(7-9-15)19(22)23)10-11-18-17(21)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,21)
InChIKey
ZVWBGQBOHVVMEB-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 3-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

344.10083 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10811 176.7
[M+Na]+ 367.09005 187.9
[M+NH4]+ 362.13465 181.8
[M+K]+ 383.06399 185.2
[M-H]- 343.09355 180.4
[M+Na-2H]- 365.07550 183.1
[M]+ 344.10028 178.8
[M]- 344.10138 178.8
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