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

261
Patents

179.9978 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe