CID 101153

Pinol

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC1=CCC2CC1OC2(C)C

InChI

InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3

InChIKey

SKBXVAOMEVOTGJ-UHFFFAOYSA-N

Compound name

4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 2112
Patents: 152.12012 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]+	153.127396	131.5
[M+Na]+	175.109338	140.2
[M-H]-	151.112844	135.5
[M+NH4]+	170.153943	157.5
[M+K]+	191.083278	139.4
[M+H-H2O]+	135.117380	127.9
[M+HCOO]-	197.118321	151.2
[M+CH3COO]-	211.133971	177.8
[M+Na-2H]-	173.094786	138.7
[M]+	152.11957142	132.0
[M]-	152.12066858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe