CID 54438505

2-bromo-1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethan-1-one

Structural Information

Molecular Formula
C14H17BrO3
SMILES
COC1=C(C=C(C=C1)C(=O)CBr)OC2CCCC2
InChI
InChI=1S/C14H17BrO3/c1-17-13-7-6-10(12(16)9-15)8-14(13)18-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKey
WMKVGHONISCRRI-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

312.0361 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04338 167.2
[M+Na]+ 335.02532 176.4
[M-H]- 311.02882 175.9
[M+NH4]+ 330.06992 187.1
[M+K]+ 350.99926 166.2
[M+H-H2O]+ 295.03336 166.6
[M+HCOO]- 357.03430 186.8
[M+CH3COO]- 371.04995 200.2
[M+Na-2H]- 333.01077 169.1
[M]+ 312.03555 186.4
[M]- 312.03665 186.4
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

patents stripe