CID 4962532

855991-71-8

Structural Information

Molecular Formula

C₁₀H₉ClO₄

SMILES

C1COC2=C(C(=CC(=C2)C(=O)O)Cl)OC1

InChI

InChI=1S/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)

InChIKey

YRBNNMVMXYLCSW-UHFFFAOYSA-N

Compound name

6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.01894 Da
Monoisotopic Mass: 2.1
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]+	229.02622	144.2
[M+Na]+	251.00816	155.3
[M+NH4]+	246.05276	151.5
[M+K]+	266.98210	152.0
[M-H]-	227.01166	147.5
[M+Na-2H]-	248.99361	148.1
[M]+	228.01839	147.0
[M]-	228.01949	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe