CID 397425

Nsc705260

Structural Information

Molecular Formula
C24H28Cl2O5
SMILES
CCC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)CO)C2=CC(=C(C(=C2)Cl)OC)CO
InChI
InChI=1S/C24H28Cl2O5/c1-4-19(29)7-5-6-8-20(15-9-17(13-27)23(30-2)21(25)11-15)16-10-18(14-28)24(31-3)22(26)12-16/h8-12,27-28H,4-7,13-14H2,1-3H3
InChIKey
WOOFJKAPBUOOCR-UHFFFAOYSA-N
Compound name
8,8-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]oct-7-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.13138 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13866 205.8
[M+Na]+ 489.12060 213.4
[M-H]- 465.12410 209.4
[M+NH4]+ 484.16520 215.1
[M+K]+ 505.09454 206.3
[M+H-H2O]+ 449.12864 199.7
[M+HCOO]- 511.12958 213.9
[M+CH3COO]- 525.14523 231.3
[M+Na-2H]- 487.10605 200.7
[M]+ 466.13083 215.4
[M]- 466.13193 215.4
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.