CID 3033547

Bis(p-nitrobenzyl) vinylenedicarbamate

Structural Information

Molecular Formula
C18H16N4O8
SMILES
C1=CC(=CC=C1COC(=O)N/C=C/NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O8/c23-17(29-11-13-1-5-15(6-2-13)21(25)26)19-9-10-20-18(24)30-12-14-3-7-16(8-4-14)22(27)28/h1-10H,11-12H2,(H,19,23)(H,20,24)/b10-9+
InChIKey
JBOKVJRRVPUSQG-MDZDMXLPSA-N
Compound name
(4-nitrophenyl)methyl N-[(E)-2-[(4-nitrophenyl)methoxycarbonylamino]ethenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0968 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10408 193.4
[M+Na]+ 439.08602 199.2
[M+NH4]+ 434.13062 201.9
[M+K]+ 455.05996 207.9
[M-H]- 415.08952 189.9
[M+Na-2H]- 437.07147 189.9
[M]+ 416.09625 195.4
[M]- 416.09735 195.4
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

No patent data available for this compound.