CID 7537485

115070-62-7

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CC1(CC2=C(O1)C(=CC=C2)CCl)C

InChI

InChI=1S/C11H13ClO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7H2,1-2H3

InChIKey

KSDGCBXLXMBJIS-UHFFFAOYSA-N

Compound name

7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 196.06549 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]+	197.07277	140.0
[M+Na]+	219.05471	150.7
[M-H]-	195.05821	145.6
[M+NH4]+	214.09931	164.4
[M+K]+	235.02865	147.4
[M+H-H2O]+	179.06275	136.4
[M+HCOO]-	241.06369	157.9
[M+CH3COO]-	255.07934	182.7
[M+Na-2H]-	217.04016	146.9
[M]+	196.06494	143.7
[M]-	196.06604	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe