CID 16321

6-chlorocoumarin

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C1=CC2=C(C=CC(=O)O2)C=C1Cl
InChI
InChI=1S/C9H5ClO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H
InChIKey
AMQSYJCKXPUEDR-UHFFFAOYSA-N
Compound name
6-chlorochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

179.9978 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00508 128.9
[M+Na]+ 202.98702 140.8
[M-H]- 178.99052 135.0
[M+NH4]+ 198.03162 150.1
[M+K]+ 218.96096 137.9
[M+H-H2O]+ 162.99506 124.3
[M+HCOO]- 224.99600 148.6
[M+CH3COO]- 239.01165 144.4
[M+Na-2H]- 200.97247 139.5
[M]+ 179.99725 133.3
[M]- 179.99835 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