CID 120101

28940-11-6

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=CC2=C(C=C1)OCC(=O)CO2

InChI

InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3

InChIKey

SWUIQEBPZIHZQS-UHFFFAOYSA-N

Compound name

7-methyl-1,5-benzodioxepin-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 3904
Patents: 178.06299 Da
Monoisotopic Mass: 1.9
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	128.9
[M+Na]+	201.05221	135.9
[M-H]-	177.05571	136.1
[M+NH4]+	196.09681	146.6
[M+K]+	217.02615	140.4
[M+H-H2O]+	161.06025	124.9
[M+HCOO]-	223.06119	148.7
[M+CH3COO]-	237.07684	182.0
[M+Na-2H]-	199.03766	138.1
[M]+	178.06244	127.7
[M]-	178.06354	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe