CID 4135648

{4-[(4-nitrophenyl)methoxy]phenyl}methyl 3-nitrobenzoate

Structural Information

Molecular Formula
C21H16N2O7
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H16N2O7/c24-21(17-2-1-3-19(12-17)23(27)28)30-14-16-6-10-20(11-7-16)29-13-15-4-8-18(9-5-15)22(25)26/h1-12H,13-14H2
InChIKey
RPOYUIJARUWMLS-UHFFFAOYSA-N
Compound name
[4-[(4-nitrophenyl)methoxy]phenyl]methyl 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.09576 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10304 196.9
[M+Na]+ 431.08498 198.8
[M-H]- 407.08848 205.6
[M+NH4]+ 426.12958 203.7
[M+K]+ 447.05892 187.9
[M+H-H2O]+ 391.09302 194.5
[M+HCOO]- 453.09396 220.1
[M+CH3COO]- 467.10961 211.3
[M+Na-2H]- 429.07043 202.7
[M]+ 408.09521 196.0
[M]- 408.09631 196.0
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.