CID 54681483

4-hydroxy-3-[(2-phenylethyl)thio]-6-[4-(3-pyridinylmethoxy)phenyl]-2h-pyran-2-one

Structural Information

Molecular Formula
C25H21NO4S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C25H21NO4S/c27-22-15-23(30-25(28)24(22)31-14-12-18-5-2-1-3-6-18)20-8-10-21(11-9-20)29-17-19-7-4-13-26-16-19/h1-11,13,15-16,27H,12,14,17H2
InChIKey
KBWSHTFWYUFBFS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-phenylethylsulfanyl)-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

431.11914 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12642 203.4
[M+Na]+ 454.10836 211.1
[M-H]- 430.11186 214.1
[M+NH4]+ 449.15296 209.5
[M+K]+ 470.08230 204.9
[M+H-H2O]+ 414.11640 191.9
[M+HCOO]- 476.11734 218.9
[M+CH3COO]- 490.13299 212.2
[M+Na-2H]- 452.09381 205.3
[M]+ 431.11859 208.2
[M]- 431.11969 208.2
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

patents stripe