CID 13035182

2-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonitrile

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC1(COC2=CC=CC=C2O1)C#N

InChI

InChI=1S/C10H9NO2/c1-10(6-11)7-12-8-4-2-3-5-9(8)13-10/h2-5H,7H2,1H3

InChIKey

LIPVUQGTRBXINU-UHFFFAOYSA-N

Compound name

3-methyl-2H-1,4-benzodioxine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 175.06332 Da
Monoisotopic Mass: 1.6
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]+	176.07060	138.5
[M+Na]+	198.05254	151.7
[M+NH4]+	193.09714	145.6
[M+K]+	214.02648	140.8
[M-H]-	174.05604	136.3
[M+Na-2H]-	196.03799	143.1
[M]+	175.06277	139.2
[M]-	175.06387	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe