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 175.7
[M+Na]+ 361.05050 184.0
[M-H]- 337.05400 183.5
[M+NH4]+ 356.09510 188.1
[M+K]+ 377.02444 177.7
[M+H-H2O]+ 321.05854 167.6
[M+HCOO]- 383.05948 191.8
[M+CH3COO]- 397.07513 204.3
[M+Na-2H]- 359.03595 176.4
[M]+ 338.06073 177.6
[M]- 338.06183 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.