CID 12335978

1,4-dioxa-8-thiaspiro[4.5]decane

Structural Information

Molecular Formula
C7H12O2S
SMILES
C1CSCCC12OCCO2
InChI
InChI=1S/C7H12O2S/c1-5-10-6-2-7(1)8-3-4-9-7/h1-6H2
InChIKey
UFFUZMTUDBDKNF-UHFFFAOYSA-N
Compound name
1,4-dioxa-8-thiaspiro[4.5]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

160.0558 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.063076 130.4
[M+Na]+ 183.045018 136.2
[M-H]- 159.048524 136.7
[M+NH4]+ 178.089623 152.8
[M+K]+ 199.018958 137.8
[M+H-H2O]+ 143.053060 126.3
[M+HCOO]- 205.054001 144.6
[M+CH3COO]- 219.069651 143.8
[M+Na-2H]- 181.030466 135.9
[M]+ 160.05525142 127.9
[M]- 160.05634858 127.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe