CID 110922

4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-3-ene

Structural Information

Molecular Formula
C10H16S
SMILES
CC1=CCC2CC1SC2(C)C
InChI
InChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKey
ODZMYNHWVMNAFY-UHFFFAOYSA-N
Compound name
4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

168.09727 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10455 135.1
[M+Na]+ 191.08649 144.0
[M-H]- 167.08999 138.5
[M+NH4]+ 186.13109 162.4
[M+K]+ 207.06043 141.4
[M+H-H2O]+ 151.09453 131.8
[M+HCOO]- 213.09547 150.3
[M+CH3COO]- 227.11112 149.1
[M+Na-2H]- 189.07194 138.5
[M]+ 168.09672 136.3
[M]- 168.09782 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe