CID 380728

Nsc666435

Structural Information

Molecular Formula
C13H18O2S2
SMILES
CC(=O)OC1C2CCC3C1C4(C2C3)SCCS4
InChI
InChI=1S/C13H18O2S2/c1-7(14)15-12-9-3-2-8-6-10(9)13(11(8)12)16-4-5-17-13/h8-12H,2-6H2,1H3
InChIKey
DREXMYSQNWWJKF-UHFFFAOYSA-N
Compound name
spiro[1,3-dithiolane-2,9'-tricyclo[4.3.0.03,8]nonane]-2'-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07483 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08211 160.7
[M+Na]+ 293.06405 166.0
[M-H]- 269.06755 160.8
[M+NH4]+ 288.10865 190.1
[M+K]+ 309.03799 164.7
[M+H-H2O]+ 253.07209 160.5
[M+HCOO]- 315.07303 163.0
[M+CH3COO]- 329.08868 170.9
[M+Na-2H]- 291.04950 162.8
[M]+ 270.07428 167.7
[M]- 270.07538 167.7
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.