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

3
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

patents stripe