CID 3040300

4-chlorophthalide

Structural Information

Molecular Formula
C8H5ClO2
SMILES
C1C2=C(C=CC=C2Cl)C(=O)O1
InChI
InChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2
InChIKey
PLBDNGRGWFOSCH-UHFFFAOYSA-N
Compound name
4-chloro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

167.9978 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.00508 128.8
[M+Na]+ 190.98702 140.1
[M-H]- 166.99052 134.6
[M+NH4]+ 186.03162 152.1
[M+K]+ 206.96096 137.4
[M+H-H2O]+ 150.99506 125.1
[M+HCOO]- 212.99600 148.0
[M+CH3COO]- 227.01165 175.3
[M+Na-2H]- 188.97247 136.3
[M]+ 167.99725 132.0
[M]- 167.99835 132.0
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