CID 3042834

60575-29-3

Structural Information

Molecular Formula
C13H22OS2
SMILES
CC1CCC(C(=O)C1C2SCCS2)C(C)C
InChI
InChI=1S/C13H22OS2/c1-8(2)10-5-4-9(3)11(12(10)14)13-15-6-7-16-13/h8-11,13H,4-7H2,1-3H3
InChIKey
QUQGMSACORGXCP-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.1112 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11848 159.1
[M+Na]+ 281.10042 164.2
[M-H]- 257.10392 164.7
[M+NH4]+ 276.14502 178.7
[M+K]+ 297.07436 160.5
[M+H-H2O]+ 241.10846 154.0
[M+HCOO]- 303.10940 166.1
[M+CH3COO]- 317.12505 194.6
[M+Na-2H]- 279.08587 152.8
[M]+ 258.11065 156.7
[M]- 258.11175 156.7
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.