CID 135434153

2,4-diamino-5-benzylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C11H12N4OS
SMILES
C1=CC=C(C=C1)CSC2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C11H12N4OS/c12-9-8(10(16)15-11(13)14-9)17-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
InChIKey
DLUQJPOVOAMZMD-UHFFFAOYSA-N
Compound name
2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07318 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 152.5
[M+Na]+ 271.06240 161.8
[M-H]- 247.06590 155.1
[M+NH4]+ 266.10700 166.2
[M+K]+ 287.03634 154.9
[M+H-H2O]+ 231.07044 144.5
[M+HCOO]- 293.07138 169.8
[M+CH3COO]- 307.08703 163.6
[M+Na-2H]- 269.04785 155.8
[M]+ 248.07263 150.4
[M]- 248.07373 150.4
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.