CID 245563

6939-71-5

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CC[C@H]2[C@@H](C1)COC2=O

InChI

InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2/t6-,7-/m0/s1

InChIKey

WLYUMBPDHPMKHM-BQBZGAKWSA-N

Compound name

(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 140.08372 Da
Monoisotopic Mass: 1.7
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]+	141.090996	127.0
[M+Na]+	163.072938	133.3
[M-H]-	139.076444	131.4
[M+NH4]+	158.117543	150.0
[M+K]+	179.046878	133.2
[M+H-H2O]+	123.080980	122.4
[M+HCOO]-	185.081921	146.4
[M+CH3COO]-	199.097571	171.4
[M+Na-2H]-	161.058386	132.7
[M]+	140.08317142	123.4
[M]-	140.08426858	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe