CID 90077

1,3-bis[3-(3-phenoxyphenoxy)phenoxy]benzene

Structural Information

Molecular Formula
C42H30O6
SMILES
C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC(=CC=C4)OC5=CC=CC(=C5)OC6=CC=CC(=C6)OC7=CC=CC=C7
InChI
InChI=1S/C42H30O6/c1-3-12-31(13-4-1)43-33-16-7-18-35(26-33)45-37-20-9-22-39(28-37)47-41-24-11-25-42(30-41)48-40-23-10-21-38(29-40)46-36-19-8-17-34(27-36)44-32-14-5-2-6-15-32/h1-30H
InChIKey
YOHIVSZDAABZDJ-UHFFFAOYSA-N
Compound name
1,3-bis[3-(3-phenoxyphenoxy)phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

630.2042 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.21148 257.7
[M+Na]+ 653.19342 259.5
[M-H]- 629.19692 275.3
[M+NH4]+ 648.23802 254.7
[M+K]+ 669.16736 254.2
[M+H-H2O]+ 613.20146 238.7
[M+HCOO]- 675.20240 275.8
[M+CH3COO]- 689.21805 261.4
[M+Na-2H]- 651.17887 257.4
[M]+ 630.20365 258.8
[M]- 630.20475 258.8
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

patents stripe