CID 96133

3-chlorocoumarin

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)Cl
InChI
InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
InChIKey
CKCOPMSBJBNBCQ-UHFFFAOYSA-N
Compound name
3-chlorochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

136
Patents

179.9978 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe