CID 209198

5-benzyl-6-hydroxy-4-oxo-2-phenyl-4h-thiopyran-3-carboxylic acid

Structural Information

Molecular Formula
C19H14O4S
SMILES
C1=CC=C(C=C1)CC2=C(SC(=C(C2=O)C(=O)O)C3=CC=CC=C3)O
InChI
InChI=1S/C19H14O4S/c20-16-14(11-12-7-3-1-4-8-12)19(23)24-17(15(16)18(21)22)13-9-5-2-6-10-13/h1-10,23H,11H2,(H,21,22)
InChIKey
IOBTYRBVEGJYFI-UHFFFAOYSA-N
Compound name
5-benzyl-6-hydroxy-4-oxo-2-phenylthiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.068556 175.7
[M+Na]+ 361.050498 184.0
[M-H]- 337.054004 183.5
[M+NH4]+ 356.095103 188.1
[M+K]+ 377.024438 177.7
[M+H-H2O]+ 321.058540 167.6
[M+HCOO]- 383.059481 191.8
[M+CH3COO]- 397.075131 204.3
[M+Na-2H]- 359.035946 176.4
[M]+ 338.06073142 177.6
[M]- 338.06182858 177.6
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.