CID 209199

19436-55-6

Structural Information

Molecular Formula
C18H14O2S
SMILES
C1=CC=C(C=C1)CC2=C(SC(=CC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H14O2S/c19-16-12-17(14-9-5-2-6-10-14)21-18(20)15(16)11-13-7-3-1-4-8-13/h1-10,12,20H,11H2
InChIKey
IPTXJBGPKLLCQA-UHFFFAOYSA-N
Compound name
3-benzyl-2-hydroxy-6-phenylthiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07144 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07872 165.3
[M+Na]+ 317.06066 174.4
[M-H]- 293.06416 174.4
[M+NH4]+ 312.10526 180.4
[M+K]+ 333.03460 167.7
[M+H-H2O]+ 277.06870 157.3
[M+HCOO]- 339.06964 183.8
[M+CH3COO]- 353.08529 177.3
[M+Na-2H]- 315.04611 168.4
[M]+ 294.07089 166.8
[M]- 294.07199 166.8
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.