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 186.6
[M+Na]+ 376.15194 188.7
[M-H]- 352.15544 191.9
[M+NH4]+ 371.19654 197.5
[M+K]+ 392.12588 181.0
[M+H-H2O]+ 336.15998 182.5
[M+HCOO]- 398.16092 206.8
[M+CH3COO]- 412.17657 208.4
[M+Na-2H]- 374.13739 190.7
[M]+ 353.16217 186.5
[M]- 353.16327 186.5
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.