CID 54718211

Chembl189590

Structural Information

Molecular Formula
C16H18O3S
SMILES
C1CCC2(CC1)CC(=C(C(=O)O2)SC3=CC=CC=C3)O
InChI
InChI=1S/C16H18O3S/c17-13-11-16(9-5-2-6-10-16)19-15(18)14(13)20-12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-11H2
InChIKey
ZRTMFFKNSPPANG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

290.09766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 164.2
[M+Na]+ 313.08688 169.7
[M-H]- 289.09038 171.5
[M+NH4]+ 308.13148 180.2
[M+K]+ 329.06082 166.5
[M+H-H2O]+ 273.09492 157.1
[M+HCOO]- 335.09586 175.8
[M+CH3COO]- 349.11151 174.6
[M+Na-2H]- 311.07233 167.3
[M]+ 290.09711 161.0
[M]- 290.09821 161.0
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.