CID 5327076

4-(3,5-dimethylphenoxy)-5-(furan-2-ylmethylsulfanylmethyl)-3-iodo-6-methylpyridin-2(1h)-one

Structural Information

Molecular Formula
C20H20INO3S
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=C2CSCC3=CC=CO3)C)I)C
InChI
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
InChIKey
YZLKVEDFWLGNQP-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-(furan-2-ylmethylsulfanylmethyl)-3-iodo-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

481.02087 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.02815 198.4
[M+Na]+ 504.01009 201.5
[M-H]- 480.01359 199.8
[M+NH4]+ 499.05469 205.7
[M+K]+ 519.98403 201.9
[M+H-H2O]+ 464.01813 186.7
[M+HCOO]- 526.01907 209.9
[M+CH3COO]- 540.03472 221.3
[M+Na-2H]- 501.99554 184.4
[M]+ 481.02032 202.0
[M]- 481.02142 202.0
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