CID 15111009

6-chloro-1h-isochromen-1-one

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C1=CC2=C(C=COC2=O)C=C1Cl
InChI
InChI=1S/C9H5ClO2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H
InChIKey
QZKKELIWOQRMPI-UHFFFAOYSA-N
Compound name
6-chloroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.9978 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00508 129.0
[M+Na]+ 202.98702 146.2
[M+NH4]+ 198.03162 139.4
[M+K]+ 218.96096 138.3
[M-H]- 178.99052 133.9
[M+Na-2H]- 200.97247 137.7
[M]+ 179.99725 133.4
[M]- 179.99835 133.4
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

No patent data available for this compound.