CID 6479448

Chembl3272543

Structural Information

Molecular Formula
C23H25ClO3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=C(C=C(C=C2)OC)Cl)C(=O)CC
InChI
InChI=1S/C23H25ClO3/c1-4-22(25)20(23(26)5-2)14-17-8-6-16(7-9-17)10-11-18-12-13-19(27-3)15-21(18)24/h6-13,15,20H,4-5,14H2,1-3H3/b11-10+
InChIKey
WNUGNDGNJQNWLX-ZHACJKMWSA-N
Compound name
4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.14923 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15651 191.9
[M+Na]+ 407.13845 198.1
[M-H]- 383.14195 197.9
[M+NH4]+ 402.18305 204.4
[M+K]+ 423.11239 191.9
[M+H-H2O]+ 367.14649 184.3
[M+HCOO]- 429.14743 207.0
[M+CH3COO]- 443.16308 221.4
[M+Na-2H]- 405.12390 189.1
[M]+ 384.14868 198.0
[M]- 384.14978 198.0
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