CID 54681175

4-hydroxy-3-[(2-phenylethyl)thio]-6-[4-(2-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=CC=CC=N4)O
InChI
InChI=1S/C25H21NO4S/c27-22-16-23(30-25(28)24(22)31-15-13-18-6-2-1-3-7-18)19-9-11-21(12-10-19)29-17-20-8-4-5-14-26-20/h1-12,14,16,27H,13,15,17H2
InChIKey
QDHVSOMRZRAFEN-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-phenylethylsulfanyl)-6-[4-(pyridin-2-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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

literature stripe

Patent stripe

patents stripe