CID 209198

19436-54-5

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]+ 339.06856 175.6
[M+Na]+ 361.05050 191.1
[M+NH4]+ 356.09510 183.3
[M+K]+ 377.02444 181.8
[M-H]- 337.05400 181.2
[M+Na-2H]- 359.03595 185.2
[M]+ 338.06073 180.0
[M]- 338.06183 180.0
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.