CID 86846

(+)-1,5,5-trimethyl-2-thiabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C10H18S
SMILES
CC1(CC2(CCC1CS2)C)C
InChI
InChI=1S/C10H18S/c1-9(2)7-10(3)5-4-8(9)6-11-10/h8H,4-7H2,1-3H3
InChIKey
UBYLTHQVRMOKLR-UHFFFAOYSA-N
Compound name
1,5,5-trimethyl-2-thiabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.11292 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.120196 138.1
[M+Na]+ 193.102138 143.8
[M-H]- 169.105644 135.0
[M+NH4]+ 188.146743 167.4
[M+K]+ 209.076078 141.6
[M+H-H2O]+ 153.110180 134.4
[M+HCOO]- 215.111121 144.6
[M+CH3COO]- 229.126771 149.3
[M+Na-2H]- 191.087586 148.6
[M]+ 170.11237142 141.0
[M]- 170.11346858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.