CID 3021527

5-(p-anisidinomethyl)-2-thiouracil

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
COC1=CC=C(C=C1)NCC2=CNC(=S)NC2=O
InChI
InChI=1S/C12H13N3O2S/c1-17-10-4-2-9(3-5-10)13-6-8-7-14-12(18)15-11(8)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,18)
InChIKey
YEGLYJJOEJIGPX-UHFFFAOYSA-N
Compound name
5-[(4-methoxyanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.080126 156.0
[M+Na]+ 286.062068 165.3
[M-H]- 262.065574 158.1
[M+NH4]+ 281.106673 169.1
[M+K]+ 302.036008 158.1
[M+H-H2O]+ 246.070110 148.1
[M+HCOO]- 308.071051 172.1
[M+CH3COO]- 322.086701 191.3
[M+Na-2H]- 284.047516 159.7
[M]+ 263.07230142 155.7
[M]- 263.07339858 155.7
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.