CID 1609

3,4-dichloroisocoumarin

Structural Information

Molecular Formula
C9H4Cl2O2
SMILES
C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl
InChI
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N
Compound name
3,4-dichloroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

152
References

2194
Patents

213.95883 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96611 135.1
[M+Na]+ 236.94805 148.3
[M-H]- 212.95155 140.7
[M+NH4]+ 231.99265 155.6
[M+K]+ 252.92199 144.0
[M+H-H2O]+ 196.95609 131.5
[M+HCOO]- 258.95703 149.6
[M+CH3COO]- 272.97268 150.1
[M+Na-2H]- 234.93350 144.1
[M]+ 213.95828 141.0
[M]- 213.95938 141.0
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