CID 109322

1,8-thiocineol

Structural Information

Molecular Formula

C₁₀H₁₈S

SMILES

CC(C)C12CCC(S1)(CC2)C

InChI

InChI=1S/C10H18S/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

InChIKey

PUQONFDEJWVBAS-UHFFFAOYSA-N

Compound name

1-methyl-4-propan-2-yl-7-thiabicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 170.11292 Da
Monoisotopic Mass: 3.3
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]+	171.12020	140.2
[M+Na]+	193.10214	148.2
[M+NH4]+	188.14674	153.8
[M+K]+	209.07608	139.8
[M-H]-	169.10564	141.3
[M+Na-2H]-	191.08759	144.6
[M]+	170.11237	142.4
[M]-	170.11347	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe