CID 209655

20076-90-8

Structural Information

Molecular Formula
C13H12O2S
SMILES
CC1=CC(=O)C(=C(S1)O)CC2=CC=CC=C2
InChI
InChI=1S/C13H12O2S/c1-9-7-12(14)11(13(15)16-9)8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
InChIKey
AZNMFYMMKDKUCN-UHFFFAOYSA-N
Compound name
3-benzyl-2-hydroxy-6-methylthiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06308 148.7
[M+Na]+ 255.04502 164.0
[M+NH4]+ 250.08962 158.1
[M+K]+ 271.01896 154.3
[M-H]- 231.04852 153.5
[M+Na-2H]- 253.03047 157.7
[M]+ 232.05525 152.9
[M]- 232.05635 152.9
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.