CID 67122

2,5-cyclohexadiene-1,4-dione, bis(o-benzoyloxime)

Structural Information

Molecular Formula
C20H14N2O4
SMILES
C1=CC=C(C=C1)C(=O)ON=C2C=CC(=NOC(=O)C3=CC=CC=C3)C=C2
InChI
InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H
InChIKey
WMVSVUVZSYRWIY-UHFFFAOYSA-N
Compound name
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3646
Patents

346.09537 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.102646 179.2
[M+Na]+ 369.084588 183.7
[M-H]- 345.088094 190.9
[M+NH4]+ 364.129193 191.6
[M+K]+ 385.058528 181.0
[M+H-H2O]+ 329.092630 168.4
[M+HCOO]- 391.093571 205.9
[M+CH3COO]- 405.109221 216.6
[M+Na-2H]- 367.070036 184.3
[M]+ 346.09482142 180.0
[M]- 346.09591858 180.0
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