CID 43370362

1-(4-bromophenyl)pentan-3-one

Structural Information

Molecular Formula
C11H13BrO
SMILES
CCC(=O)CCC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H13BrO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKey
OJRCYJXPCRXMLO-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.01498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02226 145.9
[M+Na]+ 263.00420 156.6
[M-H]- 239.00770 152.1
[M+NH4]+ 258.04880 167.3
[M+K]+ 278.97814 145.6
[M+H-H2O]+ 223.01224 146.0
[M+HCOO]- 285.01318 166.7
[M+CH3COO]- 299.02883 190.5
[M+Na-2H]- 260.98965 152.1
[M]+ 240.01443 165.5
[M]- 240.01553 165.5
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.