CID 71311507

121961-20-4

Structural Information

Molecular Formula
C27H29Cl3
SMILES
CC(CC(CCC1=CC=C(C=C1)CCl)C2=CC=C(C=C2)CCl)C3=CC=C(C=C3)CCl
InChI
InChI=1S/C27H29Cl3/c1-20(25-11-7-23(18-29)8-12-25)16-27(26-13-9-24(19-30)10-14-26)15-6-21-2-4-22(17-28)5-3-21/h2-5,7-14,20,27H,6,15-19H2,1H3
InChIKey
QBVHDIKGDQTDMC-UHFFFAOYSA-N
Compound name
1-[1,5-bis[4-(chloromethyl)phenyl]hexan-3-yl]-4-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

0
Patents

458.13348 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14076 215.0
[M+Na]+ 481.12270 232.9
[M+NH4]+ 476.16730 224.4
[M+K]+ 497.09664 219.3
[M-H]- 457.12620 222.3
[M+Na-2H]- 479.10815 224.7
[M]+ 458.13293 221.0
[M]- 458.13403 221.0
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.