CID 11301375

2-bromo-1-(4-octylphenyl)ethanone

Structural Information

Molecular Formula
C16H23BrO
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C16H23BrO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3
InChIKey
OEFKRBPTEVTSLY-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-octylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
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

literature stripe

Patent stripe

patents stripe