CID 4275169

2-(benzyloxycarbonyl)phenyl n-(4-chloro-2-nitrophenyl)carbamate

Structural Information

Molecular Formula
C21H15ClN2O6
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2OC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C21H15ClN2O6/c22-15-10-11-17(18(12-15)24(27)28)23-21(26)30-19-9-5-4-8-16(19)20(25)29-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,26)
InChIKey
CWEWOZXMSNGLQR-UHFFFAOYSA-N
Compound name
benzyl 2-[(4-chloro-2-nitrophenyl)carbamoyloxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.06186 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06914 197.2
[M+Na]+ 449.05108 201.3
[M-H]- 425.05458 206.3
[M+NH4]+ 444.09568 205.4
[M+K]+ 465.02502 193.3
[M+H-H2O]+ 409.05912 192.0
[M+HCOO]- 471.06006 216.7
[M+CH3COO]- 485.07571 218.5
[M+Na-2H]- 447.03653 200.9
[M]+ 426.06131 200.2
[M]- 426.06241 200.2
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.