CID 165676185

2-bromo-1-(3-octylphenyl)ethan-1-one

Structural Information

Molecular Formula
C16H23BrO
SMILES
CCCCCCCCC1=CC(=CC=C1)C(=O)CBr
InChI
InChI=1S/C16H23BrO/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)16(18)13-17/h8,10-12H,2-7,9,13H2,1H3
InChIKey
JSODIEPLXZLHOB-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-octylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09323 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10051 169.3
[M+Na]+ 333.08245 177.9
[M-H]- 309.08595 174.4
[M+NH4]+ 328.12705 187.9
[M+K]+ 349.05639 165.6
[M+H-H2O]+ 293.09049 168.3
[M+HCOO]- 355.09143 188.4
[M+CH3COO]- 369.10708 204.5
[M+Na-2H]- 331.06790 172.6
[M]+ 310.09268 190.5
[M]- 310.09378 190.5
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.