CID 10545

Ascaridole

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(C)C12CCC(C=C1)(OO2)C

InChI

InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

InChIKey

MGYMHQJELJYRQS-UHFFFAOYSA-N

Compound name

1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 70
References: 3221
Patents: 168.11504 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]+	169.122316	136.5
[M+Na]+	191.104258	142.5
[M-H]-	167.107764	135.2
[M+NH4]+	186.148863	162.7
[M+K]+	207.078198	143.6
[M+H-H2O]+	151.112300	131.8
[M+HCOO]-	213.113241	147.2
[M+CH3COO]-	227.128891	148.5
[M+Na-2H]-	189.089706	150.9
[M]+	168.11449142	141.0
[M]-	168.11558858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe