CID 5086052

1,4-bis(bromomethyl)-2,5-bis(hexyloxy)benzene

Structural Information

Molecular Formula
C20H32Br2O2
SMILES
CCCCCCOC1=CC(=C(C=C1CBr)OCCCCCC)CBr
InChI
InChI=1S/C20H32Br2O2/c1-3-5-7-9-11-23-19-13-18(16-22)20(14-17(19)15-21)24-12-10-8-6-4-2/h13-14H,3-12,15-16H2,1-2H3
InChIKey
WXZHEUZDKJZODF-UHFFFAOYSA-N
Compound name
1,4-bis(bromomethyl)-2,5-dihexoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

462.0769 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.084176 186.6
[M+Na]+ 485.066118 194.3
[M-H]- 461.069624 191.8
[M+NH4]+ 480.110723 200.9
[M+K]+ 501.040058 177.4
[M+H-H2O]+ 445.074160 192.4
[M+HCOO]- 507.075101 200.1
[M+CH3COO]- 521.090751 230.2
[M+Na-2H]- 483.051566 188.0
[M]+ 462.07635142 226.0
[M]- 462.07744858 226.0
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