CID 287440

4-nitrobenzoic anhydride

Structural Information

Molecular Formula
C14H8N2O7
SMILES
C1=CC(=CC=C1C(=O)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O7/c17-13(9-1-5-11(6-2-9)15(19)20)23-14(18)10-3-7-12(8-4-10)16(21)22/h1-8H
InChIKey
JYMVSZGJZRQOFY-UHFFFAOYSA-N
Compound name
(4-nitrobenzoyl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

325
Patents

316.03314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04042 168.5
[M+Na]+ 339.02236 175.6
[M+NH4]+ 334.06696 177.8
[M+K]+ 354.99630 185.0
[M-H]- 315.02586 172.6
[M+Na-2H]- 337.00781 174.3
[M]+ 316.03259 171.0
[M]- 316.03369 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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