CID 209200

19436-56-7

Structural Information

Molecular Formula
C19H13ClO4S
SMILES
C1=CC=C(C=C1)C2=C(C(=O)C(=C(S2)O)CC3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C19H13ClO4S/c20-13-8-6-11(7-9-13)10-14-16(21)15(18(22)23)17(25-19(14)24)12-4-2-1-3-5-12/h1-9,24H,10H2,(H,22,23)
InChIKey
VZXGOMWJKGJGMT-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methyl]-6-hydroxy-4-oxo-2-phenylthiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0223 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02958 182.5
[M+Na]+ 395.01152 199.1
[M+NH4]+ 390.05612 190.4
[M+K]+ 410.98546 189.1
[M-H]- 371.01502 188.1
[M+Na-2H]- 392.99697 191.9
[M]+ 372.02175 187.4
[M]- 372.02285 187.4
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.