CID 11644028

7-chloro-1h-isochromen-1-one

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C1=CC(=CC2=C1C=COC2=O)Cl
InChI
InChI=1S/C9H5ClO2/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5H
InChIKey
MFBFJLYXDWGCKN-UHFFFAOYSA-N
Compound name
7-chloroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

179.9978 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.005076 128.9
[M+Na]+ 202.987018 140.8
[M-H]- 178.990524 135.0
[M+NH4]+ 198.031623 150.1
[M+K]+ 218.960958 137.9
[M+H-H2O]+ 162.995060 124.3
[M+HCOO]- 224.996001 148.6
[M+CH3COO]- 239.011651 144.4
[M+Na-2H]- 200.972466 139.5
[M]+ 179.99725142 133.3
[M]- 179.99834858 133.3
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