CID 466671

Chembl291915

Structural Information

Molecular Formula
C14H15IN2O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCI)SC2=CC=CC=C2
InChI
InChI=1S/C14H15IN2O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)
InChIKey
DZQUCZISFDCMMC-UHFFFAOYSA-N
Compound name
1-(2-iodoethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.9848 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.99208 176.8
[M+Na]+ 440.97402 179.4
[M-H]- 416.97752 172.9
[M+NH4]+ 436.01862 184.4
[M+K]+ 456.94796 179.4
[M+H-H2O]+ 400.98206 164.7
[M+HCOO]- 462.98300 187.7
[M+CH3COO]- 476.99865 208.0
[M+Na-2H]- 438.95947 166.5
[M]+ 417.98425 178.5
[M]- 417.98535 178.5
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.