CID 16452

2-bromopropiophenone

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC(C(=O)C1=CC=CC=C1)Br
InChI
InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
WPDWOCRJBPXJFM-UHFFFAOYSA-N
Compound name
2-bromo-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1455
Patents

211.98367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 137.9
[M+Na]+ 234.97289 148.3
[M-H]- 210.97639 144.1
[M+NH4]+ 230.01749 160.0
[M+K]+ 250.94683 138.2
[M+H-H2O]+ 194.98093 138.3
[M+HCOO]- 256.98187 158.4
[M+CH3COO]- 270.99752 184.7
[M+Na-2H]- 232.95834 144.6
[M]+ 211.98312 155.9
[M]- 211.98422 155.9
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