CID 397426

Nsc705261

Structural Information

Molecular Formula
C24H24Cl2O5
SMILES
CCC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C=O)C2=CC(=C(C(=C2)Cl)OC)C=O
InChI
InChI=1S/C24H24Cl2O5/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/h8-14H,4-7H2,1-3H3
InChIKey
FXJDSIHWUBOKCD-UHFFFAOYSA-N
Compound name
3-chloro-5-[1-(3-chloro-5-formyl-4-methoxyphenyl)-6-oxooct-1-enyl]-2-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.10007 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10735 203.3
[M+Na]+ 485.08929 212.4
[M-H]- 461.09279 209.6
[M+NH4]+ 480.13389 214.0
[M+K]+ 501.06323 205.5
[M+H-H2O]+ 445.09733 196.6
[M+HCOO]- 507.09827 214.7
[M+CH3COO]- 521.11392 234.4
[M+Na-2H]- 483.07474 199.1
[M]+ 462.09952 215.1
[M]- 462.10062 215.1
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.