CID 371309

Nsc645383

Structural Information

Molecular Formula
C36H36Cl2O4
SMILES
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)OCCCCCCCCCCOC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C36H36Cl2O4/c37-31-17-9-27(10-18-31)35(39)29-13-21-33(22-14-29)41-25-7-5-3-1-2-4-6-8-26-42-34-23-15-30(16-24-34)36(40)28-11-19-32(38)20-12-28/h9-24H,1-8,25-26H2
InChIKey
KRZBWRVTFMQQLA-UHFFFAOYSA-N
Compound name
[4-[10-[4-(4-chlorobenzoyl)phenoxy]decoxy]phenyl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.19904 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.20632 249.3
[M+Na]+ 625.18826 252.6
[M-H]- 601.19176 258.7
[M+NH4]+ 620.23286 251.9
[M+K]+ 641.16220 243.7
[M+H-H2O]+ 585.19630 236.6
[M+HCOO]- 647.19724 257.7
[M+CH3COO]- 661.21289 257.2
[M+Na-2H]- 623.17371 243.9
[M]+ 602.19849 258.6
[M]- 602.19959 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.