CID 373057

Nsc648889

Structural Information

Molecular Formula
C29H22Cl2O4
SMILES
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)OCCCOC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H22Cl2O4/c30-24-10-2-20(3-11-24)28(32)22-6-14-26(15-7-22)34-18-1-19-35-27-16-8-23(9-17-27)29(33)21-4-12-25(31)13-5-21/h2-17H,1,18-19H2
InChIKey
YVJYPOCORMXKLX-UHFFFAOYSA-N
Compound name
[4-[3-[4-(4-chlorobenzoyl)phenoxy]propoxy]phenyl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.0895 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.09678 219.0
[M+Na]+ 527.07872 225.6
[M-H]- 503.08222 230.0
[M+NH4]+ 522.12332 225.8
[M+K]+ 543.05266 218.0
[M+H-H2O]+ 487.08676 208.0
[M+HCOO]- 549.08770 229.9
[M+CH3COO]- 563.10335 238.3
[M+Na-2H]- 525.06417 217.4
[M]+ 504.08895 226.3
[M]- 504.09005 226.3
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.