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 180.1
[M+Na]+ 395.01152 190.0
[M-H]- 371.01502 188.4
[M+NH4]+ 390.05612 192.4
[M+K]+ 410.98546 182.5
[M+H-H2O]+ 355.01956 173.2
[M+HCOO]- 417.02050 191.8
[M+CH3COO]- 431.03615 209.2
[M+Na-2H]- 392.99697 180.0
[M]+ 372.02175 185.0
[M]- 372.02285 185.0
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.