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
2
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]+ 365.113206 188.3
[M+Na]+ 387.095148 190.5
[M-H]- 363.098654 196.5
[M+NH4]+ 382.139753 197.4
[M+K]+ 403.069088 177.1
[M+H-H2O]+ 347.103190 187.2
[M+HCOO]- 409.104131 209.0
[M+CH3COO]- 423.119781 203.2
[M+Na-2H]- 385.080596 191.8
[M]+ 364.10538142 180.4
[M]- 364.10647858 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.