CID 295628

Nsc165199

Structural Information

Molecular Formula
C15H18O2S2
SMILES
C1CC2(CC(C1C3=CC=CC=C3)C(=O)O)SCCS2
InChI
InChI=1S/C15H18O2S2/c16-14(17)13-10-15(18-8-9-19-15)7-6-12(13)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)
InChIKey
NPAMBDXBAONOKE-UHFFFAOYSA-N
Compound name
8-phenyl-1,4-dithiaspiro[4.5]decane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07483 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08211 165.9
[M+Na]+ 317.06405 171.1
[M-H]- 293.06755 171.9
[M+NH4]+ 312.10865 184.9
[M+K]+ 333.03799 166.1
[M+H-H2O]+ 277.07209 160.8
[M+HCOO]- 339.07303 173.0
[M+CH3COO]- 353.08868 175.7
[M+Na-2H]- 315.04950 164.5
[M]+ 294.07428 161.9
[M]- 294.07538 161.9
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.