CID 380708

Nsc666414

Structural Information

Molecular Formula
C17H30O2S2
SMILES
COC(=O)C1CCCCCCCCCCC12SCCCS2
InChI
InChI=1S/C17H30O2S2/c1-19-16(18)15-11-8-6-4-2-3-5-7-9-12-17(15)20-13-10-14-21-17/h15H,2-14H2,1H3
InChIKey
VZODJMCAGIPYGN-UHFFFAOYSA-N
Compound name
methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.16873 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17601 175.8
[M+Na]+ 353.15795 175.7
[M-H]- 329.16145 176.0
[M+NH4]+ 348.20255 189.1
[M+K]+ 369.13189 173.5
[M+H-H2O]+ 313.16599 173.0
[M+HCOO]- 375.16693 177.3
[M+CH3COO]- 389.18258 197.1
[M+Na-2H]- 351.14340 172.3
[M]+ 330.16818 165.6
[M]- 330.16928 165.6
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.