CID 54718214

Chembl193137

Structural Information

Molecular Formula
C18H22O3S
SMILES
CC1=CC(=C(C=C1)C)SC2=C(CC3(CCCCC3)OC2=O)O
InChI
InChI=1S/C18H22O3S/c1-12-6-7-13(2)15(10-12)22-16-14(19)11-18(21-17(16)20)8-4-3-5-9-18/h6-7,10,19H,3-5,8-9,11H2,1-2H3
InChIKey
WHDBVEQEEUGJPD-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.12897 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 172.1
[M+Na]+ 341.11819 178.5
[M-H]- 317.12169 179.7
[M+NH4]+ 336.16279 187.5
[M+K]+ 357.09213 174.9
[M+H-H2O]+ 301.12623 165.1
[M+HCOO]- 363.12717 182.9
[M+CH3COO]- 377.14282 182.4
[M+Na-2H]- 339.10364 173.0
[M]+ 318.12842 170.4
[M]- 318.12952 170.4
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