CID 6479446

Chembl3272541

Structural Information

Molecular Formula
C22H23ClO2
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)Cl)C(=O)CC
InChI
InChI=1S/C22H23ClO2/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20H,3-4,15H2,1-2H3/b6-5+
InChIKey
BISGBTMOBWEHEI-AATRIKPKSA-N
Compound name
4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

354.13867 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14595 185.1
[M+Na]+ 377.12789 191.0
[M-H]- 353.13139 190.9
[M+NH4]+ 372.17249 198.6
[M+K]+ 393.10183 184.2
[M+H-H2O]+ 337.13593 177.6
[M+HCOO]- 399.13687 200.3
[M+CH3COO]- 413.15252 215.3
[M+Na-2H]- 375.11334 183.4
[M]+ 354.13812 189.0
[M]- 354.13922 189.0
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

patents stripe