CID 452953

125057-05-8

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CC1=C(N(C(=O)N=C1N)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H17N3O3S/c1-10-12(15)16-14(19)17(9-20-8-7-18)13(10)21-11-5-3-2-4-6-11/h2-6,18H,7-9H2,1H3,(H2,15,16,19)
InChIKey
FNJBWJNDYREPJF-UHFFFAOYSA-N
Compound name
4-amino-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

307.09906 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 168.7
[M+Na]+ 330.08828 177.7
[M-H]- 306.09178 171.5
[M+NH4]+ 325.13288 180.5
[M+K]+ 346.06222 171.9
[M+H-H2O]+ 290.09632 160.0
[M+HCOO]- 352.09726 184.9
[M+CH3COO]- 366.11291 203.2
[M+Na-2H]- 328.07373 170.2
[M]+ 307.09851 172.4
[M]- 307.09961 172.4
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