CID 22219097

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

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCCC1=CC2=C(C=C1)OCC(=O)CO2

InChI

InChI=1S/C12H14O3/c1-2-3-9-4-5-11-12(6-9)15-8-10(13)7-14-11/h4-6H,2-3,7-8H2,1H3

InChIKey

KQPGRKHBHURUAP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 233
Patents: 206.0943 Da
Monoisotopic Mass: 2.9
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]+	207.101576	138.3
[M+Na]+	229.083518	144.4
[M-H]-	205.087024	145.1
[M+NH4]+	224.128123	154.9
[M+K]+	245.057458	148.5
[M+H-H2O]+	189.091560	133.8
[M+HCOO]-	251.092501	157.4
[M+CH3COO]-	265.108151	187.7
[M+Na-2H]-	227.068966	146.3
[M]+	206.09375142	137.7
[M]-	206.09484858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe