CID 135434138

2,4-diamino-5-(3,4-dimethoxyphenyl)sulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C12H14N4O3S
SMILES
COC1=C(C=C(C=C1)SC2=C(N=C(NC2=O)N)N)OC
InChI
InChI=1S/C12H14N4O3S/c1-18-7-4-3-6(5-8(7)19-2)20-9-10(13)15-12(14)16-11(9)17/h3-5H,1-2H3,(H5,13,14,15,16,17)
InChIKey
LQVFTAMVKKOJGX-UHFFFAOYSA-N
Compound name
2,4-diamino-5-(3,4-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07867 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08595 164.5
[M+Na]+ 317.06789 174.3
[M-H]- 293.07139 167.5
[M+NH4]+ 312.11249 176.5
[M+K]+ 333.04183 168.6
[M+H-H2O]+ 277.07593 156.0
[M+HCOO]- 339.07687 181.6
[M+CH3COO]- 353.09252 203.4
[M+Na-2H]- 315.05334 165.9
[M]+ 294.07812 166.2
[M]- 294.07922 166.2
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.