CID 209656

20076-91-9

Structural Information

Molecular Formula
C12H10O2S
SMILES
CC1=CC(=O)C(=C(S1)O)C2=CC=CC=C2
InChI
InChI=1S/C12H10O2S/c1-8-7-10(13)11(12(14)15-8)9-5-3-2-4-6-9/h2-7,14H,1H3
InChIKey
UBHAONKQFDUQOB-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methyl-3-phenylthiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04743 142.9
[M+Na]+ 241.02937 153.2
[M-H]- 217.03287 149.6
[M+NH4]+ 236.07397 161.8
[M+K]+ 257.00331 148.4
[M+H-H2O]+ 201.03741 136.8
[M+HCOO]- 263.03835 162.0
[M+CH3COO]- 277.05400 184.0
[M+Na-2H]- 239.01482 146.5
[M]+ 218.03960 145.1
[M]- 218.04070 145.1
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.