CID 10129

Pinane

Structural Information

Molecular Formula

C₁₀H₁₈

SMILES

CC1CCC2CC1C2(C)C

InChI

InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

InChIKey

XOKSLPVRUOBDEW-UHFFFAOYSA-N

Compound name

2,6,6-trimethylbicyclo[3.1.1]heptane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 39
References: 10799
Patents: 138.14085 Da
Monoisotopic Mass: 3.9
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]+	139.14813	127.5
[M+Na]+	161.13007	134.4
[M+NH4]+	156.17467	136.7
[M+K]+	177.10401	127.2
[M-H]-	137.13357	124.8
[M+Na-2H]-	159.11552	126.6
[M]+	138.14030	126.8
[M]-	138.14140	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe