CID 595620

2(3h)-benzofuranone, 3,3-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC1(C2=CC=CC=C2OC1=O)C

InChI

InChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3

InChIKey

NETNPVWFZRPOFL-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 162.06808 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]+	163.07536	129.5
[M+Na]+	185.05730	140.1
[M-H]-	161.06080	135.6
[M+NH4]+	180.10190	154.4
[M+K]+	201.03124	139.0
[M+H-H2O]+	145.06534	125.5
[M+HCOO]-	207.06628	152.8
[M+CH3COO]-	221.08193	177.0
[M+Na-2H]-	183.04275	137.8
[M]+	162.06753	131.8
[M]-	162.06863	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe