CID 4163540

2,5-bis(chloromethyl)-1,4-bis(3',7'-dimethyloctyloxy)benzene

Structural Information

Molecular Formula
C28H48Cl2O2
SMILES
CC(C)CCCC(C)CCOC1=CC(=C(C=C1CCl)OCCC(C)CCCC(C)C)CCl
InChI
InChI=1S/C28H48Cl2O2/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-18,21-24H,7-16,19-20H2,1-6H3
InChIKey
PVLQKAUCHQKDLW-UHFFFAOYSA-N
Compound name
1,4-bis(chloromethyl)-2,5-bis(3,7-dimethyloctoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

486.30313 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.31041 224.9
[M+Na]+ 509.29235 227.3
[M-H]- 485.29585 225.6
[M+NH4]+ 504.33695 234.6
[M+K]+ 525.26629 220.3
[M+H-H2O]+ 469.30039 218.3
[M+HCOO]- 531.30133 230.3
[M+CH3COO]- 545.31698 245.2
[M+Na-2H]- 507.27780 215.3
[M]+ 486.30258 236.6
[M]- 486.30368 236.6
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