CID 88272

19829-31-3

Structural Information

Molecular Formula
C9H9BrO
SMILES
CCC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
QSHLXVTVXQTHBS-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

557
Patents

211.98367 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 136.5
[M+Na]+ 234.97289 148.0
[M-H]- 210.97639 143.0
[M+NH4]+ 230.01749 158.9
[M+K]+ 250.94683 137.5
[M+H-H2O]+ 194.98093 137.0
[M+HCOO]- 256.98187 158.0
[M+CH3COO]- 270.99752 184.9
[M+Na-2H]- 232.95834 143.8
[M]+ 211.98312 155.4
[M]- 211.98422 155.4
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