CID 2794985

66410-67-1

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

C1COC2=CC=CC(=C2OC1)C(=O)O

InChI

InChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)

InChIKey

XUXFXVMZIJMUIO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 194.0579 Da
Monoisotopic Mass: 1.5
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]+	195.06518	139.6
[M+Na]+	217.04712	149.6
[M+NH4]+	212.09172	146.6
[M+K]+	233.02106	146.9
[M-H]-	193.05062	142.9
[M+Na-2H]-	215.03257	143.5
[M]+	194.05735	141.9
[M]-	194.05845	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe