CID 54690962

3-benzylsulfanyl-4-hydroxy-6-[4-(3-pyridylmethoxy)phenyl]pyran-2-one

Structural Information

Molecular Formula
C24H19NO4S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C24H19NO4S/c26-21-13-22(29-24(27)23(21)30-16-17-5-2-1-3-6-17)19-8-10-20(11-9-19)28-15-18-7-4-12-25-14-18/h1-14,26H,15-16H2
InChIKey
GJSBVKQFIFZHIT-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1035 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11078 199.2
[M+Na]+ 440.09272 207.4
[M-H]- 416.09622 210.1
[M+NH4]+ 435.13732 205.8
[M+K]+ 456.06666 201.4
[M+H-H2O]+ 400.10076 187.9
[M+HCOO]- 462.10170 215.0
[M+CH3COO]- 476.11735 208.5
[M+Na-2H]- 438.07817 201.6
[M]+ 417.10295 203.7
[M]- 417.10405 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.