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

2
Annotation Hits: 0
References: 62
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]+	171.120196	141.1
[M+Na]+	193.102138	148.9
[M-H]-	169.105644	144.1
[M+NH4]+	188.146743	171.2
[M+K]+	209.076078	147.2
[M+H-H2O]+	153.110180	138.5
[M+HCOO]-	215.111121	155.9
[M+CH3COO]-	229.126771	178.8
[M+Na-2H]-	191.087586	143.3
[M]+	170.11237142	142.1
[M]-	170.11346858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe