CID 54681465

Chembl280520

Structural Information

Molecular Formula
C19H14O5S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SCC3=CC=C(C=C3)C(=O)O)O
InChI
InChI=1S/C19H14O5S/c20-15-10-16(13-4-2-1-3-5-13)24-19(23)17(15)25-11-12-6-8-14(9-7-12)18(21)22/h1-10,20H,11H2,(H,21,22)
InChIKey
CMSRVCROZCDHEB-UHFFFAOYSA-N
Compound name
4-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

354.05618 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06346 179.6
[M+Na]+ 377.04540 187.9
[M-H]- 353.04890 188.2
[M+NH4]+ 372.09000 190.0
[M+K]+ 393.01934 183.4
[M+H-H2O]+ 337.05344 171.2
[M+HCOO]- 399.05438 195.1
[M+CH3COO]- 413.07003 206.8
[M+Na-2H]- 375.03085 181.1
[M]+ 354.05563 183.5
[M]- 354.05673 183.5
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

patents stripe