CID 3645197

2,5-bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene

Structural Information

Molecular Formula
C17H26Br2O2
SMILES
CCCCC(CC)COC1=CC(=C(C=C1CBr)OC)CBr
InChI
InChI=1S/C17H26Br2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
InChIKey
WFGYUUWEXFKLCS-UHFFFAOYSA-N
Compound name
1,4-bis(bromomethyl)-2-(2-ethylhexoxy)-5-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

420.02997 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03725 175.7
[M+Na]+ 443.01919 184.3
[M-H]- 419.02269 181.5
[M+NH4]+ 438.06379 191.3
[M+K]+ 458.99313 168.2
[M+H-H2O]+ 403.02723 182.1
[M+HCOO]- 465.02817 189.3
[M+CH3COO]- 479.04382 224.2
[M+Na-2H]- 441.00464 177.5
[M]+ 420.02942 213.9
[M]- 420.03052 213.9
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