CID 487779

6-bromo-3-methylphtalide

Structural Information

Molecular Formula
C9H7BrO2
SMILES
CC1C2=C(C=C(C=C2)Br)C(=O)O1
InChI
InChI=1S/C9H7BrO2/c1-5-7-3-2-6(10)4-8(7)9(11)12-5/h2-5H,1H3
InChIKey
BZPQNANVZDTLMK-UHFFFAOYSA-N
Compound name
6-bromo-3-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

225.96294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97022 140.4
[M+Na]+ 248.95216 154.3
[M-H]- 224.95566 148.9
[M+NH4]+ 243.99676 164.3
[M+K]+ 264.92610 144.8
[M+H-H2O]+ 208.96020 141.9
[M+HCOO]- 270.96114 161.4
[M+CH3COO]- 284.97679 185.9
[M+Na-2H]- 246.93761 147.9
[M]+ 225.96239 160.8
[M]- 225.96349 160.8
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