CID 380709

Nsc666415

Structural Information

Molecular Formula
C17H32O3S3
SMILES
CS(=O)(=O)OCC1CCCCCCCCCCC12SCCCS2
InChI
InChI=1S/C17H32O3S3/c1-23(18,19)20-15-16-11-8-6-4-2-3-5-7-9-12-17(16)21-13-10-14-22-17/h16H,2-15H2,1H3
InChIKey
DXACRGBTIMELMI-UHFFFAOYSA-N
Compound name
1,5-dithiaspiro[5.11]heptadecan-7-ylmethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.15137 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15865 185.3
[M+Na]+ 403.14059 185.7
[M-H]- 379.14409 184.2
[M+NH4]+ 398.18519 196.3
[M+K]+ 419.11453 181.6
[M+H-H2O]+ 363.14863 183.0
[M+HCOO]- 425.14957 181.7
[M+CH3COO]- 439.16522 203.7
[M+Na-2H]- 401.12604 184.4
[M]+ 380.15082 176.1
[M]- 380.15192 176.1
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.