CID 209654

20076-85-1

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=C(C(=O)C(=C(S1)O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H12O4S/c1-8-11(13(16)17)12(15)10(14(18)19-8)7-9-5-3-2-4-6-9/h2-6,18H,7H2,1H3,(H,16,17)
InChIKey
JFVNTKDIVNAISE-UHFFFAOYSA-N
Compound name
5-benzyl-6-hydroxy-2-methyl-4-oxothiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 157.8
[M+Na]+ 299.03484 166.9
[M-H]- 275.03834 162.9
[M+NH4]+ 294.07944 173.3
[M+K]+ 315.00878 162.0
[M+H-H2O]+ 259.04288 151.3
[M+HCOO]- 321.04382 174.1
[M+CH3COO]- 335.05947 193.2
[M+Na-2H]- 297.02029 158.4
[M]+ 276.04507 160.7
[M]- 276.04617 160.7
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.