CID 54719993

4-hydroxy-3-[(2-isopropylpheny)thio]-6-[4-(2-phenylmethoxy)methylthiozole]-2h-pyran-2-one

Structural Information

Molecular Formula
C25H23NO4S2
SMILES
CC1=NC(=CS1)COC2=CC=C(C=C2)C3=CC(=C(C(=O)O3)SC4=CC=CC=C4C(C)C)O
InChI
InChI=1S/C25H23NO4S2/c1-15(2)20-6-4-5-7-23(20)32-24-21(27)12-22(30-25(24)28)17-8-10-19(11-9-17)29-13-18-14-31-16(3)26-18/h4-12,14-15,27H,13H2,1-3H3
InChIKey
NUEBWDDDZIHNER-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.10684 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.11412 209.2
[M+Na]+ 488.09606 218.5
[M-H]- 464.09956 220.8
[M+NH4]+ 483.14066 217.1
[M+K]+ 504.07000 212.2
[M+H-H2O]+ 448.10410 200.9
[M+HCOO]- 510.10504 219.9
[M+CH3COO]- 524.12069 218.3
[M+Na-2H]- 486.08151 205.4
[M]+ 465.10629 216.7
[M]- 465.10739 216.7
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.