CID 1812002

4-nitrobenzyl 4-nitrobenzoate

Structural Information

Molecular Formula
C14H10N2O6
SMILES
C1=CC(=CC=C1COC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O6/c17-14(11-3-7-13(8-4-11)16(20)21)22-9-10-1-5-12(6-2-10)15(18)19/h1-8H,9H2
InChIKey
JEVCKQDMAJETNN-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.0539 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06118 167.2
[M+Na]+ 325.04312 171.5
[M-H]- 301.04662 173.6
[M+NH4]+ 320.08772 179.1
[M+K]+ 341.01706 161.4
[M+H-H2O]+ 285.05116 167.5
[M+HCOO]- 347.05210 191.9
[M+CH3COO]- 361.06775 191.3
[M+Na-2H]- 323.02857 174.5
[M]+ 302.05335 165.3
[M]- 302.05445 165.3
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

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