CID 43470

60771-15-5

Structural Information

Molecular Formula
C13H20OS2
SMILES
CC1C2CC(C2(C)C)C(C1=O)C3SCCS3
InChI
InChI=1S/C13H20OS2/c1-7-8-6-9(13(8,2)3)10(11(7)14)12-15-4-5-16-12/h7-10,12H,4-6H2,1-3H3
InChIKey
HMBSIVDUNBKZJS-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.09555 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10283 157.0
[M+Na]+ 279.08477 160.8
[M-H]- 255.08827 157.5
[M+NH4]+ 274.12937 175.9
[M+K]+ 295.05871 160.8
[M+H-H2O]+ 239.09281 149.3
[M+HCOO]- 301.09375 158.5
[M+CH3COO]- 315.10940 166.3
[M+Na-2H]- 277.07022 159.3
[M]+ 256.09500 169.6
[M]- 256.09610 169.6
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.