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]+ 345.108106 177.5
[M+Na]+ 367.090048 180.5
[M-H]- 343.093554 183.5
[M+NH4]+ 362.134653 188.5
[M+K]+ 383.063988 174.6
[M+H-H2O]+ 327.098090 172.7
[M+HCOO]- 389.099031 201.9
[M+CH3COO]- 403.114681 204.4
[M+Na-2H]- 365.075496 182.7
[M]+ 344.10028142 178.5
[M]- 344.10137858 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