CID 54690963

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

Structural Information

Molecular Formula
C25H21NO4S
SMILES
CCC1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C25H21NO4S/c1-2-18-7-3-4-8-23(18)31-24-21(27)14-22(30-25(24)28)19-9-11-20(12-10-19)29-16-17-6-5-13-26-15-17/h3-15,27H,2,16H2,1H3
InChIKey
XGQNOEBZJFWKMW-UHFFFAOYSA-N
Compound name
3-(2-ethylphenyl)sulfanyl-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

431.11914 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12642 204.1
[M+Na]+ 454.10836 212.6
[M-H]- 430.11186 215.2
[M+NH4]+ 449.15296 210.4
[M+K]+ 470.08230 206.5
[M+H-H2O]+ 414.11640 192.7
[M+HCOO]- 476.11734 219.6
[M+CH3COO]- 490.13299 213.2
[M+Na-2H]- 452.09381 205.3
[M]+ 431.11859 209.3
[M]- 431.11969 209.3
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.