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

18
Patents

486.30313 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.310406 224.9
[M+Na]+ 509.292348 227.3
[M-H]- 485.295854 225.6
[M+NH4]+ 504.336953 234.6
[M+K]+ 525.266288 220.3
[M+H-H2O]+ 469.300390 218.3
[M+HCOO]- 531.301331 230.3
[M+CH3COO]- 545.316981 245.2
[M+Na-2H]- 507.277796 215.3
[M]+ 486.30258142 236.6
[M]- 486.30367858 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