CID 209201

19436-57-8

Structural Information

Molecular Formula
C18H13ClO2S
SMILES
C1=CC=C(C=C1)C2=CC(=O)C(=C(S2)O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClO2S/c19-14-8-6-12(7-9-14)10-15-16(20)11-17(22-18(15)21)13-4-2-1-3-5-13/h1-9,11,21H,10H2
InChIKey
PTRPREDJTQIMRZ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-2-hydroxy-6-phenylthiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.03247 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03975 171.0
[M+Na]+ 351.02169 181.6
[M-H]- 327.02519 180.3
[M+NH4]+ 346.06629 186.0
[M+K]+ 366.99563 173.6
[M+H-H2O]+ 311.02973 163.9
[M+HCOO]- 373.03067 185.0
[M+CH3COO]- 387.04632 183.0
[M+Na-2H]- 349.00714 173.0
[M]+ 328.03192 175.2
[M]- 328.03302 175.2
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.