CID 54690965

3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxy-pyran-2-one

Structural Information

Molecular Formula
C21H19ClO3S
SMILES
CC(C)(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C21H19ClO3S/c1-21(2,3)15-9-4-5-10-18(15)26-19-16(23)12-17(25-20(19)24)13-7-6-8-14(22)11-13/h4-12,23H,1-3H3
InChIKey
BCUVXQRWHCJONV-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.07434 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.08162 189.0
[M+Na]+ 409.06356 199.5
[M-H]- 385.06706 199.3
[M+NH4]+ 404.10816 200.8
[M+K]+ 425.03750 193.4
[M+H-H2O]+ 369.07160 181.7
[M+HCOO]- 431.07254 199.9
[M+CH3COO]- 445.08819 214.9
[M+Na-2H]- 407.04901 190.5
[M]+ 386.07379 196.1
[M]- 386.07489 196.1
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.