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 177.5
[M+Na]+ 367.09005 180.5
[M-H]- 343.09355 183.5
[M+NH4]+ 362.13465 188.5
[M+K]+ 383.06399 174.6
[M+H-H2O]+ 327.09809 172.7
[M+HCOO]- 389.09903 201.9
[M+CH3COO]- 403.11468 204.4
[M+Na-2H]- 365.07550 182.7
[M]+ 344.10028 178.5
[M]- 344.10138 178.5
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