CID 452917

125056-92-0

Structural Information

Molecular Formula
C13H13IN2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)NC(=O)N2COCCO)I
InChI
InChI=1S/C13H13IN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChIKey
IKCLKZNOCBPNBB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-iodo-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

419.96408 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.97136 177.7
[M+Na]+ 442.95330 180.0
[M-H]- 418.95680 172.6
[M+NH4]+ 437.99790 184.4
[M+K]+ 458.92724 179.9
[M+H-H2O]+ 402.96134 165.8
[M+HCOO]- 464.96228 187.6
[M+CH3COO]- 478.97793 205.1
[M+Na-2H]- 440.93875 167.5
[M]+ 419.96353 178.6
[M]- 419.96463 178.6
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