CID 603144

5-bromophthalide

Structural Information

Molecular Formula
C8H5BrO2
SMILES
C1C2=C(C=CC(=C2)Br)C(=O)O1
InChI
InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
InChIKey
IUSPXLCLQIZFHL-UHFFFAOYSA-N
Compound name
5-bromo-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1517
Patents

211.9473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.954576 136.2
[M+Na]+ 234.936518 149.6
[M-H]- 210.940024 144.5
[M+NH4]+ 229.981123 160.3
[M+K]+ 250.910458 140.4
[M+H-H2O]+ 194.944560 137.7
[M+HCOO]- 256.945501 157.6
[M+CH3COO]- 270.961151 182.0
[M+Na-2H]- 232.921966 144.8
[M]+ 211.94675142 155.9
[M]- 211.94784858 155.9
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