CID 54718212

Chembl365587

Structural Information

Molecular Formula
C17H20O3S
SMILES
CC1=CC=CC=C1SC2=C(CC3(CCCCC3)OC2=O)O
InChI
InChI=1S/C17H20O3S/c1-12-7-3-4-8-14(12)21-15-13(18)11-17(20-16(15)19)9-5-2-6-10-17/h3-4,7-8,18H,2,5-6,9-11H2,1H3
InChIKey
GNGJAPBCJWGGAW-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

304.1133 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12058 168.2
[M+Na]+ 327.10252 174.2
[M-H]- 303.10602 175.7
[M+NH4]+ 322.14712 183.9
[M+K]+ 343.07646 170.7
[M+H-H2O]+ 287.11056 161.2
[M+HCOO]- 349.11150 179.4
[M+CH3COO]- 363.12715 178.6
[M+Na-2H]- 325.08797 170.2
[M]+ 304.11275 165.7
[M]- 304.11385 165.7
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