CID 6477635

Nsc705588

Structural Information

Molecular Formula
C20H16N2O7
SMILES
C1C/C(=C/C2=CC(=C(C=C2)O)[N+](=O)[O-])/C(=O)/C(=C\C3=CC(=C(C=C3)O)[N+](=O)[O-])/C1
InChI
InChI=1S/C20H16N2O7/c23-18-6-4-12(10-16(18)21(26)27)8-14-2-1-3-15(20(14)25)9-13-5-7-19(24)17(11-13)22(28)29/h4-11,23-24H,1-3H2/b14-8-,15-9-
InChIKey
FOIOQZCMZJVONY-SFGFDRCGSA-N
Compound name
(2Z,6Z)-2,6-bis[(4-hydroxy-3-nitrophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.09576 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10304 191.8
[M+Na]+ 419.08498 194.3
[M-H]- 395.08848 198.1
[M+NH4]+ 414.12958 198.6
[M+K]+ 435.05892 180.8
[M+H-H2O]+ 379.09302 191.2
[M+HCOO]- 441.09396 209.9
[M+CH3COO]- 455.10961 204.7
[M+Na-2H]- 417.07043 194.6
[M]+ 396.09521 183.9
[M]- 396.09631 183.9
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.