CID 106732

(2,2-bis((3,7-dimethyl-6-octenyl)oxy)ethyl)benzene

Structural Information

Molecular Formula
C28H46O2
SMILES
CC(CCC=C(C)C)CCOC(CC1=CC=CC=C1)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C28H46O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-17,25-26,28H,10-11,14-15,18-22H2,1-6H3
InChIKey
UZCGMNMYZDLKDA-UHFFFAOYSA-N
Compound name
2,2-bis(3,7-dimethyloct-6-enoxy)ethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

414.3498 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.357076 216.5
[M+Na]+ 437.339018 215.3
[M-H]- 413.342524 216.8
[M+NH4]+ 432.383623 226.5
[M+K]+ 453.312958 210.9
[M+H-H2O]+ 397.347060 207.8
[M+HCOO]- 459.348001 230.5
[M+CH3COO]- 473.363651 233.0
[M+Na-2H]- 435.324466 208.3
[M]+ 414.34925142 221.5
[M]- 414.35034858 221.5
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