CID 319677

62557-53-3

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1C(=O)COC2=CC=CC=C2C1=O

InChI

InChI=1S/C10H8O3/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4H,5-6H2

InChIKey

VXHBBPNYWKGNHL-UHFFFAOYSA-N

Compound name

1-benzoxepine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 176.04735 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]+	177.05463	127.9
[M+Na]+	199.03657	135.0
[M-H]-	175.04007	134.4
[M+NH4]+	194.08117	146.7
[M+K]+	215.01051	138.2
[M+H-H2O]+	159.04461	123.9
[M+HCOO]-	221.04555	148.7
[M+CH3COO]-	235.06120	181.0
[M+Na-2H]-	197.02202	136.2
[M]+	176.04680	125.4
[M]-	176.04790	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe