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 147.4
[M+Na]+ 255.04502 157.3
[M-H]- 231.04852 153.9
[M+NH4]+ 250.08962 165.7
[M+K]+ 271.01896 152.3
[M+H-H2O]+ 215.05306 141.1
[M+HCOO]- 277.05400 166.2
[M+CH3COO]- 291.06965 187.0
[M+Na-2H]- 253.03047 150.5
[M]+ 232.05525 149.9
[M]- 232.05635 149.9
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.