CID 88360

20076-86-2

Structural Information

Molecular Formula
C13H10O4S
SMILES
CC1=C(C(=O)C(=C(S1)O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H10O4S/c1-7-9(12(15)16)11(14)10(13(17)18-7)8-5-3-2-4-6-8/h2-6,17H,1H3,(H,15,16)
InChIKey
YDTRHUZOOVJOAN-UHFFFAOYSA-N
Compound name
6-hydroxy-2-methyl-4-oxo-5-phenylthiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.02997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03725 155.2
[M+Na]+ 285.01919 168.9
[M+NH4]+ 280.06379 162.6
[M+K]+ 300.99313 161.5
[M-H]- 261.02269 158.0
[M+Na-2H]- 283.00464 162.0
[M]+ 262.02942 158.4
[M]- 262.03052 158.4
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.