CID 71755483

1-(4-bromo-3-fluorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H8BrFO
SMILES
CC(=O)CC1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C9H8BrFO/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3
InChIKey
ROXPVELGOJOGDC-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-fluorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

229.97426 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.981536 139.6
[M+Na]+ 252.963478 152.0
[M-H]- 228.966984 145.1
[M+NH4]+ 248.008083 161.5
[M+K]+ 268.937418 141.0
[M+H-H2O]+ 212.971520 139.3
[M+HCOO]- 274.972461 160.0
[M+CH3COO]- 288.988111 188.5
[M+Na-2H]- 250.948926 145.6
[M]+ 229.97371142 157.7
[M]- 229.97480858 157.7
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