CID 42553093

50342-17-1

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC(=C(C=C1Br)O)C(=O)C
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(6(2)11)9(12)4-8(5)10/h3-4,12H,1-2H3
InChIKey
BPQABGQSVOUODJ-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-hydroxy-5-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.5
[M+Na]+ 250.96781 151.1
[M-H]- 226.97131 144.3
[M+NH4]+ 246.01241 160.1
[M+K]+ 266.94175 140.2
[M+H-H2O]+ 210.97585 139.2
[M+HCOO]- 272.97679 158.6
[M+CH3COO]- 286.99244 186.5
[M+Na-2H]- 248.95326 144.0
[M]+ 227.97804 157.7
[M]- 227.97914 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

literature stripe

Patent stripe

patents stripe