CID 215343

35533-71-2

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCC(C1=CC2=C(C=C1)OCCCO2)O

InChI

InChI=1S/C12H16O3/c1-2-10(13)9-4-5-11-12(8-9)15-7-3-6-14-11/h4-5,8,10,13H,2-3,6-7H2,1H3

InChIKey

KEHJQAQDJPWHJF-UHFFFAOYSA-N

Compound name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.10994 Da
Monoisotopic Mass: 2.0
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]+	209.11722	140.2
[M+Na]+	231.09916	144.4
[M-H]-	207.10266	145.3
[M+NH4]+	226.14376	155.6
[M+K]+	247.07310	148.7
[M+H-H2O]+	191.10720	135.7
[M+HCOO]-	253.10814	156.7
[M+CH3COO]-	267.12379	185.8
[M+Na-2H]-	229.08461	147.2
[M]+	208.10939	137.5
[M]-	208.11049	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe