CID 494466

Nsc624522

Structural Information

Molecular Formula
C15H22O2S2
SMILES
CC1CC(=O)C2=CCCC3(C2C1CO)SCCCS3
InChI
InChI=1S/C15H22O2S2/c1-10-8-13(17)11-4-2-5-15(14(11)12(10)9-16)18-6-3-7-19-15/h4,10,12,14,16H,2-3,5-9H2,1H3
InChIKey
VGIPSDFQKHCMNK-UHFFFAOYSA-N
Compound name
4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11338 162.2
[M+Na]+ 321.09532 166.4
[M-H]- 297.09882 164.8
[M+NH4]+ 316.13992 180.5
[M+K]+ 337.06926 161.3
[M+H-H2O]+ 281.10336 157.0
[M+HCOO]- 343.10430 164.6
[M+CH3COO]- 357.11995 170.9
[M+Na-2H]- 319.08077 162.7
[M]+ 298.10555 157.1
[M]- 298.10665 157.1
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

No patent data available for this compound.