CID 86811

2,6-bis(m-nitrobenzylidene)cyclohexan-1-one

Structural Information

Molecular Formula
C20H16N2O5
SMILES
C1CC(=CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)C(=CC3=CC(=CC=C3)[N+](=O)[O-])C1
InChI
InChI=1S/C20H16N2O5/c23-20-16(10-14-4-1-8-18(12-14)21(24)25)6-3-7-17(20)11-15-5-2-9-19(13-15)22(26)27/h1-2,4-5,8-13H,3,6-7H2
InChIKey
YXADDWKSFJIQJN-UHFFFAOYSA-N
Compound name
2,6-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.10593 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11321 188.3
[M+Na]+ 387.09515 190.5
[M-H]- 363.09865 196.5
[M+NH4]+ 382.13975 197.4
[M+K]+ 403.06909 177.1
[M+H-H2O]+ 347.10319 187.2
[M+HCOO]- 409.10413 209.0
[M+CH3COO]- 423.11978 203.2
[M+Na-2H]- 385.08060 191.8
[M]+ 364.10538 180.4
[M]- 364.10648 180.4
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

No patent data available for this compound.