CID 15959076

(3z)-3-[(2-chlorophenyl)methylene]-5-methyl-isobenzofuran-1-one

Structural Information

Molecular Formula
C16H11ClO2
SMILES
CC1=CC\2=C(C=C1)C(=O)O/C2=C\C3=CC=CC=C3Cl
InChI
InChI=1S/C16H11ClO2/c1-10-6-7-12-13(8-10)15(19-16(12)18)9-11-4-2-3-5-14(11)17/h2-9H,1H3/b15-9-
InChIKey
JKICUBYVPYDUMV-DHDCSXOGSA-N
Compound name
(3Z)-3-[(2-chlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.04477 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05205 159.7
[M+Na]+ 293.03399 171.2
[M-H]- 269.03749 168.7
[M+NH4]+ 288.07859 179.1
[M+K]+ 309.00793 165.6
[M+H-H2O]+ 253.04203 154.2
[M+HCOO]- 315.04297 177.9
[M+CH3COO]- 329.05862 173.5
[M+Na-2H]- 291.01944 163.4
[M]+ 270.04422 163.4
[M]- 270.04532 163.4
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

No patent data available for this compound.