CID 95391

2(3h)-benzofuranone, hexahydro-

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CCC2C(C1)CC(=O)O2

InChI

InChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2

InChIKey

AQKZNTBBGPQPBG-UHFFFAOYSA-N

Compound name

3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 86
Patents: 140.08372 Da
Monoisotopic Mass: 1.5
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]+	141.09100	127.0
[M+Na]+	163.07294	133.3
[M-H]-	139.07644	131.4
[M+NH4]+	158.11754	150.0
[M+K]+	179.04688	133.2
[M+H-H2O]+	123.08098	122.4
[M+HCOO]-	185.08192	146.4
[M+CH3COO]-	199.09757	171.4
[M+Na-2H]-	161.05839	132.7
[M]+	140.08317	123.4
[M]-	140.08427	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe