CID 5086211

1,7-diphenyl-4-ethyl-4-nitro-1,7-heptanedione

Structural Information

Molecular Formula
C21H23NO4
SMILES
CCC(CCC(=O)C1=CC=CC=C1)(CCC(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H23NO4/c1-2-21(22(25)26,15-13-19(23)17-9-5-3-6-10-17)16-14-20(24)18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKey
VZMMNHGACLYXQZ-UHFFFAOYSA-N
Compound name
4-ethyl-4-nitro-1,7-diphenylheptane-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16272 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 183.0
[M+Na]+ 376.15194 195.0
[M+NH4]+ 371.19654 189.0
[M+K]+ 392.12588 191.0
[M-H]- 352.15544 186.7
[M+Na-2H]- 374.13739 189.9
[M]+ 353.16217 185.6
[M]- 353.16327 185.6
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.