CID 110698

1,3,3-trimethyl-2-thiabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C10H18S
SMILES
CC1(C2CCC(S1)(CC2)C)C
InChI
InChI=1S/C10H18S/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
InChIKey
NUVDNPOZQMQNKE-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-thiabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

170.11292 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.12020 138.1
[M+Na]+ 193.10214 143.8
[M-H]- 169.10564 135.0
[M+NH4]+ 188.14674 167.4
[M+K]+ 209.07608 141.6
[M+H-H2O]+ 153.11018 134.4
[M+HCOO]- 215.11112 144.6
[M+CH3COO]- 229.12677 149.3
[M+Na-2H]- 191.08759 148.6
[M]+ 170.11237 141.0
[M]- 170.11347 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

patents stripe