CID 83737

Benzyl 4-nitrophenyl carbonate

Structural Information

Molecular Formula
C14H11NO5
SMILES
C1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKey
QIXRWIVDBZJDGD-UHFFFAOYSA-N
Compound name
benzyl (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

718
Patents

273.06372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07100 159.2
[M+Na]+ 296.05294 164.8
[M-H]- 272.05644 165.9
[M+NH4]+ 291.09754 173.9
[M+K]+ 312.02688 159.0
[M+H-H2O]+ 256.06098 155.6
[M+HCOO]- 318.06192 184.4
[M+CH3COO]- 332.07757 189.3
[M+Na-2H]- 294.03839 166.3
[M]+ 273.06317 160.1
[M]- 273.06427 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe