CID 6479447

3,5-heptanedione, 4-[[4-[(e)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]-

Structural Information

Molecular Formula
C23H24Cl2O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=C(C=C(C=C2Cl)OC)Cl)C(=O)CC
InChI
InChI=1S/C23H24Cl2O3/c1-4-22(26)19(23(27)5-2)12-16-8-6-15(7-9-16)10-11-18-20(24)13-17(28-3)14-21(18)25/h6-11,13-14,19H,4-5,12H2,1-3H3/b11-10+
InChIKey
RVKGVJKPFZSRBU-ZHACJKMWSA-N
Compound name
4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.11026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11754 195.6
[M+Na]+ 441.09948 203.2
[M-H]- 417.10298 201.4
[M+NH4]+ 436.14408 207.7
[M+K]+ 457.07342 195.9
[M+H-H2O]+ 401.10752 189.1
[M+HCOO]- 463.10846 205.9
[M+CH3COO]- 477.12411 226.5
[M+Na-2H]- 439.08493 191.8
[M]+ 418.10971 203.6
[M]- 418.11081 203.6
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.