CID 12695679

5693-27-6

Structural Information

Molecular Formula

C₉H₆O₃

SMILES

C1C(=O)C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2

InChIKey

FRPUZPKXFMJGKF-UHFFFAOYSA-N

Compound name

isochromene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 162.0317 Da
Monoisotopic Mass: 1.4
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]+	163.03898	126.4
[M+Na]+	185.02092	135.8
[M-H]-	161.02442	132.1
[M+NH4]+	180.06552	147.1
[M+K]+	200.99486	134.9
[M+H-H2O]+	145.02896	121.1
[M+HCOO]-	207.02990	148.3
[M+CH3COO]-	221.04555	176.1
[M+Na-2H]-	183.00637	135.7
[M]+	162.03115	126.7
[M]-	162.03225	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe