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 153.3
[M+Na]+ 285.01919 162.9
[M-H]- 261.02269 158.6
[M+NH4]+ 280.06379 169.4
[M+K]+ 300.99313 158.2
[M+H-H2O]+ 245.02723 147.0
[M+HCOO]- 307.02817 170.0
[M+CH3COO]- 321.04382 190.2
[M+Na-2H]- 283.00464 154.4
[M]+ 262.02942 155.9
[M]- 262.03052 155.9
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.