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

6
Patents

462.0769 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08418 186.6
[M+Na]+ 485.06612 194.3
[M-H]- 461.06962 191.8
[M+NH4]+ 480.11072 200.9
[M+K]+ 501.04006 177.4
[M+H-H2O]+ 445.07416 192.4
[M+HCOO]- 507.07510 200.1
[M+CH3COO]- 521.09075 230.2
[M+Na-2H]- 483.05157 188.0
[M]+ 462.07635 226.0
[M]- 462.07745 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