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 209.4
[M+Na]+ 481.12270 215.2
[M-H]- 457.12620 215.2
[M+NH4]+ 476.16730 219.3
[M+K]+ 497.09664 205.2
[M+H-H2O]+ 441.13074 200.7
[M+HCOO]- 503.13168 213.6
[M+CH3COO]- 517.14733 232.7
[M+Na-2H]- 479.10815 206.0
[M]+ 458.13293 214.6
[M]- 458.13403 214.6
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.