CID 452954

125057-04-7

Structural Information

Molecular Formula
C13H15N3O3S
SMILES
C1=CC=C(C=C1)SC2=CC(=NC(=O)N2COCCO)N
InChI
InChI=1S/C13H15N3O3S/c14-11-8-12(20-10-4-2-1-3-5-10)16(13(18)15-11)9-19-7-6-17/h1-5,8,17H,6-7,9H2,(H2,14,15,18)
InChIKey
QLLBSOSMKJRSDB-UHFFFAOYSA-N
Compound name
4-amino-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

293.0834 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09068 163.8
[M+Na]+ 316.07262 172.4
[M-H]- 292.07612 166.5
[M+NH4]+ 311.11722 176.0
[M+K]+ 332.04656 166.9
[M+H-H2O]+ 276.08066 155.1
[M+HCOO]- 338.08160 180.4
[M+CH3COO]- 352.09725 198.9
[M+Na-2H]- 314.05807 166.6
[M]+ 293.08285 166.7
[M]- 293.08395 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.