CID 14470619

5-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran-3-one

Structural Information

Molecular Formula
C10H9BrO2
SMILES
CC1(C(=O)C2=C(O1)C=CC(=C2)Br)C
InChI
InChI=1S/C10H9BrO2/c1-10(2)9(12)7-5-6(11)3-4-8(7)13-10/h3-5H,1-2H3
InChIKey
KXZAVFBRFRKEFL-UHFFFAOYSA-N
Compound name
5-bromo-2,2-dimethyl-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

239.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 142.5
[M+Na]+ 262.96781 156.9
[M-H]- 238.97131 151.3
[M+NH4]+ 258.01241 167.9
[M+K]+ 278.94175 147.3
[M+H-H2O]+ 222.97585 144.6
[M+HCOO]- 284.97679 163.3
[M+CH3COO]- 298.99244 188.3
[M+Na-2H]- 260.95326 150.8
[M]+ 239.97804 163.8
[M]- 239.97914 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe