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

literature stripe

Patent stripe

patents stripe