CID 123440

31949-21-0

Structural Information

Molecular Formula
C9H9BrO2
SMILES
COC1=CC=CC=C1C(=O)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
InChIKey
GKNCPTLOPRDYMH-UHFFFAOYSA-N
Compound name
2-bromo-1-(2-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1410
Patents

227.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.4
[M+Na]+ 250.96781 150.8
[M-H]- 226.97131 145.8
[M+NH4]+ 246.01241 161.1
[M+K]+ 266.94175 140.7
[M+H-H2O]+ 210.97585 139.6
[M+HCOO]- 272.97679 161.0
[M+CH3COO]- 286.99244 186.7
[M+Na-2H]- 248.95326 146.7
[M]+ 227.97804 159.7
[M]- 227.97914 159.7
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