CID 3021528

5-(p-phenetidinomethyl)-2-thiouracil

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CCOC1=CC=C(C=C1)NCC2=CNC(=S)NC2=O
InChI
InChI=1S/C13H15N3O2S/c1-2-18-11-5-3-10(4-6-11)14-7-9-8-15-13(19)16-12(9)17/h3-6,8,14H,2,7H2,1H3,(H2,15,16,17,19)
InChIKey
WCIRMYLZQFYTER-UHFFFAOYSA-N
Compound name
5-[(4-ethoxyanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 160.2
[M+Na]+ 300.07772 169.0
[M-H]- 276.08122 162.1
[M+NH4]+ 295.12232 172.7
[M+K]+ 316.05166 161.6
[M+H-H2O]+ 260.08576 152.1
[M+HCOO]- 322.08670 175.9
[M+CH3COO]- 336.10235 194.3
[M+Na-2H]- 298.06317 163.4
[M]+ 277.08795 160.3
[M]- 277.08905 160.3
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.