CID 121232768

Oxabentrinil

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

C#CC(=NOCC1OCCO1)C2=CC=CC=C2

InChI

InChI=1S/C13H13NO3/c1-2-12(11-6-4-3-5-7-11)14-17-10-13-15-8-9-16-13/h1,3-7,13H,8-10H2

InChIKey

YEMRRKGCMRSREH-UHFFFAOYSA-N

Compound name

N-(1,3-dioxolan-2-ylmethoxy)-1-phenylprop-2-yn-1-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 231.08954 Da
Monoisotopic Mass: 2.3
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]+	232.096816	150.6
[M+Na]+	254.078758	158.6
[M-H]-	230.082264	156.1
[M+NH4]+	249.123363	165.2
[M+K]+	270.052698	156.3
[M+H-H2O]+	214.086800	137.0
[M+HCOO]-	276.087741	167.8
[M+CH3COO]-	290.103391	198.1
[M+Na-2H]-	252.064206	154.9
[M]+	231.08899142	146.1
[M]-	231.09008858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe