CID 515666

Schembl11747575

Structural Information

Molecular Formula
C26H24Cl2O2
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=C(C=C4)C(=O)CCCCCl)C(=O)CCCCCl
InChI
InChI=1S/C26H24Cl2O2/c27-14-3-1-8-24(29)17-10-11-18-20-6-5-7-21-19(25(30)9-2-4-15-28)12-13-22(26(20)21)23(18)16-17/h5-7,10-13,16H,1-4,8-9,14-15H2
InChIKey
DWJSHGRCXBUPMU-UHFFFAOYSA-N
Compound name
5-chloro-1-[4-(5-chloropentanoyl)fluoranthen-8-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

438.11533 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12261 209.7
[M+Na]+ 461.10455 218.0
[M-H]- 437.10805 213.7
[M+NH4]+ 456.14915 225.7
[M+K]+ 477.07849 208.6
[M+H-H2O]+ 421.11259 203.1
[M+HCOO]- 483.11353 217.5
[M+CH3COO]- 497.12918 231.7
[M+Na-2H]- 459.09000 208.6
[M]+ 438.11478 219.4
[M]- 438.11588 219.4
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

patents stripe