CID 16217446

2,5-bis(bromomethyl)-1-methoxy-4-octyloxybenzene

Structural Information

Molecular Formula
C17H26Br2O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1CBr)OC)CBr
InChI
InChI=1S/C17H26Br2O2/c1-3-4-5-6-7-8-9-21-17-11-14(12-18)16(20-2)10-15(17)13-19/h10-11H,3-9,12-13H2,1-2H3
InChIKey
RJQMAKONXJAZGF-UHFFFAOYSA-N
Compound name
1,4-bis(bromomethyl)-2-methoxy-5-octoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

420.02997 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03725 174.4
[M+Na]+ 443.01919 183.2
[M-H]- 419.02269 180.2
[M+NH4]+ 438.06379 190.1
[M+K]+ 458.99313 166.9
[M+H-H2O]+ 403.02723 180.8
[M+HCOO]- 465.02817 188.8
[M+CH3COO]- 479.04382 223.5
[M+Na-2H]- 441.00464 177.3
[M]+ 420.02942 213.1
[M]- 420.03052 213.1
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