CID 57733332

8-chloro-3,4-dihydro-1h-2-benzopyran-1,3-dione

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=CC=C2)Cl)C(=O)OC1=O

InChI

InChI=1S/C9H5ClO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-3H,4H2

InChIKey

HMFLQANNQRLZMF-UHFFFAOYSA-N

Compound name

8-chloro-4H-isochromene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 195.99272 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.00000	133.0
[M+Na]+	218.98194	144.0
[M-H]-	194.98544	138.8
[M+NH4]+	214.02654	153.5
[M+K]+	234.95588	141.4
[M+H-H2O]+	178.98998	128.6
[M+HCOO]-	240.99092	150.2
[M+CH3COO]-	255.00657	181.2
[M+Na-2H]-	216.96739	141.1
[M]+	195.99217	135.7
[M]-	195.99327	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe