CID 75481895

2-(7-chloro-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)acetonitrile

Structural Information

Molecular Formula

C₁₂H₁₂ClNO

SMILES

CC1(CC2=C(O1)C(=CC(=C2)CC#N)Cl)C

InChI

InChI=1S/C12H12ClNO/c1-12(2)7-9-5-8(3-4-14)6-10(13)11(9)15-12/h5-6H,3,7H2,1-2H3

InChIKey

JCMMQOYEWSTLQI-UHFFFAOYSA-N

Compound name

2-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.06075 Da
Monoisotopic Mass: 2.8
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]+	222.068026	147.0
[M+Na]+	244.049968	161.0
[M-H]-	220.053474	152.1
[M+NH4]+	239.094573	168.4
[M+K]+	260.023908	154.3
[M+H-H2O]+	204.058010	136.7
[M+HCOO]-	266.058951	161.7
[M+CH3COO]-	280.074601	199.5
[M+Na-2H]-	242.035416	152.5
[M]+	221.06020142	146.1
[M]-	221.06129858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.