CID 30562

Alpha-(bromomethyl)benzyl 2-ethylhexyl ether

Structural Information

Molecular Formula
C16H25BrO
SMILES
CCCCC(CC)COC(CBr)C1=CC=CC=C1
InChI
InChI=1S/C16H25BrO/c1-3-5-9-14(4-2)13-18-16(12-17)15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3
InChIKey
MJFXWVHYGDHZQJ-UHFFFAOYSA-N
Compound name
[2-bromo-1-(2-ethylhexoxy)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1089 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11618 172.6
[M+Na]+ 335.09812 179.7
[M-H]- 311.10162 177.3
[M+NH4]+ 330.14272 190.8
[M+K]+ 351.07206 168.4
[M+H-H2O]+ 295.10616 171.4
[M+HCOO]- 357.10710 190.5
[M+CH3COO]- 371.12275 205.1
[M+Na-2H]- 333.08357 175.2
[M]+ 312.10835 193.4
[M]- 312.10945 193.4
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

No patent data available for this compound.