CID 96001

1,4-dithiaspiro[4.5]decane

Structural Information

Molecular Formula
C8H14S2
SMILES
C1CCC2(CC1)SCCS2
InChI
InChI=1S/C8H14S2/c1-2-4-8(5-3-1)9-6-7-10-8/h1-7H2
InChIKey
CWBCHVVTDJAGBP-UHFFFAOYSA-N
Compound name
1,4-dithiaspiro[4.5]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

174.0537 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.060976 135.9
[M+Na]+ 197.042918 141.7
[M-H]- 173.046424 140.4
[M+NH4]+ 192.087523 160.5
[M+K]+ 213.016858 139.1
[M+H-H2O]+ 157.050960 131.5
[M+HCOO]- 219.051901 145.4
[M+CH3COO]- 233.067551 148.0
[M+Na-2H]- 195.028366 137.0
[M]+ 174.05315142 131.2
[M]- 174.05424858 131.2
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