CID 34290

Pinenmerkaptan [czech]

Structural Information

Molecular Formula

C₁₀H₁₆S

SMILES

CC1=CCC2CC1(C2(C)C)S

InChI

InChI=1S/C10H16S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h4,8,11H,5-6H2,1-3H3

InChIKey

KYKXCDSVDJLHMG-UHFFFAOYSA-N

Compound name

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 168.09727 Da
Monoisotopic Mass: 2.6
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]+	169.104546	144.3
[M+Na]+	191.086488	151.4
[M-H]-	167.089994	144.1
[M+NH4]+	186.131093	167.3
[M+K]+	207.060428	151.9
[M+H-H2O]+	151.094530	136.9
[M+HCOO]-	213.095471	153.6
[M+CH3COO]-	227.111121	156.2
[M+Na-2H]-	189.071936	153.4
[M]+	168.09672142	159.1
[M]-	168.09781858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe