CID 135434154

2,4-diamino-5-[(3-methoxyphenyl)methylsulfanyl]-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C12H14N4O2S
SMILES
COC1=CC=CC(=C1)CSC2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C12H14N4O2S/c1-18-8-4-2-3-7(5-8)6-19-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKey
QTFJKNPWXLFNLC-UHFFFAOYSA-N
Compound name
2,4-diamino-5-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.08374 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09102 160.7
[M+Na]+ 301.07296 170.0
[M-H]- 277.07646 163.4
[M+NH4]+ 296.11756 173.3
[M+K]+ 317.04690 163.6
[M+H-H2O]+ 261.08100 152.4
[M+HCOO]- 323.08194 177.8
[M+CH3COO]- 337.09759 199.8
[M+Na-2H]- 299.05841 162.8
[M]+ 278.08319 160.7
[M]- 278.08429 160.7
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.