CID 43363

60575-30-6

Structural Information

Molecular Formula
C13H20OS2
SMILES
CC1(C2CCC1(C(=O)C2C3SCCS3)C)C
InChI
InChI=1S/C13H20OS2/c1-12(2)8-4-5-13(12,3)10(14)9(8)11-15-6-7-16-11/h8-9,11H,4-7H2,1-3H3
InChIKey
QAEFLEVKHLPRGB-UHFFFAOYSA-N
Compound name
3-(1,3-dithiolan-2-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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 159.5
[M+Na]+ 279.08477 169.1
[M-H]- 255.08827 165.6
[M+NH4]+ 274.12937 188.5
[M+K]+ 295.05871 165.9
[M+H-H2O]+ 239.09281 158.6
[M+HCOO]- 301.09375 169.3
[M+CH3COO]- 315.10940 172.2
[M+Na-2H]- 277.07022 157.2
[M]+ 256.09500 162.0
[M]- 256.09610 162.0
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

No patent data available for this compound.