CID 30564

Brn 0792070

Structural Information

Molecular Formula
C16H24BrClO
SMILES
CCCCC(CC)COC(CBr)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C16H24BrClO/c1-3-5-7-13(4-2)12-19-16(11-17)14-8-6-9-15(18)10-14/h6,8-10,13,16H,3-5,7,11-12H2,1-2H3
InChIKey
PGANQLHZZXCHNV-UHFFFAOYSA-N
Compound name
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.06992 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07720 176.1
[M+Na]+ 369.05914 185.2
[M-H]- 345.06264 181.2
[M+NH4]+ 364.10374 194.3
[M+K]+ 385.03308 171.7
[M+H-H2O]+ 329.06718 175.8
[M+HCOO]- 391.06812 189.8
[M+CH3COO]- 405.08377 209.5
[M+Na-2H]- 367.04459 177.9
[M]+ 346.06937 199.3
[M]- 346.07047 199.3
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.