CID 2776388

3,4-dihydro-2h-1,5-benzodioxepine-7-carbaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2

InChIKey

LCSVYSVGXQQHSI-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 132
Patents: 178.06299 Da
Monoisotopic Mass: 1.3
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]+	179.07027	129.2
[M+Na]+	201.05221	135.2
[M-H]-	177.05571	136.0
[M+NH4]+	196.09681	146.5
[M+K]+	217.02615	139.7
[M+H-H2O]+	161.06025	125.0
[M+HCOO]-	223.06119	149.0
[M+CH3COO]-	237.07684	142.7
[M+Na-2H]-	199.03766	139.0
[M]+	178.06244	127.5
[M]-	178.06354	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe