CID 22934582

2h-1,5-benzodioxepin-3(4h)-one, 7-(1-methylethyl)-

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-8(2)9-3-4-11-12(5-9)15-7-10(13)6-14-11/h3-5,8H,6-7H2,1-2H3

InChIKey

RFSYHLFFESXTQI-UHFFFAOYSA-N

Compound name

7-propan-2-yl-1,5-benzodioxepin-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 194
Patents: 206.0943 Da
Monoisotopic Mass: 2.6
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]+	207.101576	138.0
[M+Na]+	229.083518	143.8
[M-H]-	205.087024	144.8
[M+NH4]+	224.128123	154.5
[M+K]+	245.057458	148.5
[M+H-H2O]+	189.091560	133.6
[M+HCOO]-	251.092501	156.1
[M+CH3COO]-	265.108151	188.5
[M+Na-2H]-	227.068966	144.9
[M]+	206.09375142	136.8
[M]-	206.09484858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe