CID 126537

Anethofuran

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

C[C@@H]1CO[C@@H]2[C@H]1CCC(=C2)C

InChI

InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1

InChIKey

KBPPPUZMFQKLNP-UTLUCORTSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 557
Patents: 152.12012 Da
Monoisotopic Mass: 1.9
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]+	153.12740	132.3
[M+Na]+	175.10934	139.6
[M-H]-	151.11284	137.2
[M+NH4]+	170.15394	155.4
[M+K]+	191.08328	138.8
[M+H-H2O]+	135.11738	127.7
[M+HCOO]-	197.11832	152.1
[M+CH3COO]-	211.13397	177.0
[M+Na-2H]-	173.09479	137.3
[M]+	152.11957	130.5
[M]-	152.12067	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe