CID 583785

1-[4-(bromomethyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC(=O)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C9H9BrO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
InChIKey
HARITLZHGNEHDS-UHFFFAOYSA-N
Compound name
1-[4-(bromomethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

436
Patents

211.98367 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 136.5
[M+Na]+ 234.972888 148.0
[M-H]- 210.976394 143.0
[M+NH4]+ 230.017493 158.9
[M+K]+ 250.946828 137.5
[M+H-H2O]+ 194.980930 137.0
[M+HCOO]- 256.981871 158.0
[M+CH3COO]- 270.997521 184.9
[M+Na-2H]- 232.958336 143.8
[M]+ 211.98312142 155.4
[M]- 211.98421858 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