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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.12020 141.1
[M+Na]+ 193.10214 148.9
[M-H]- 169.10564 144.1
[M+NH4]+ 188.14674 171.2
[M+K]+ 209.07608 147.2
[M+H-H2O]+ 153.11018 138.5
[M+HCOO]- 215.11112 155.9
[M+CH3COO]- 229.12677 178.8
[M+Na-2H]- 191.08759 143.3
[M]+ 170.11237 142.1
[M]- 170.11347 142.1
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