CID 135434157

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

Structural Information

Molecular Formula
C11H11BrN4OS
SMILES
C1=CC(=CC=C1CSC2=C(N=C(NC2=O)N)N)Br
InChI
InChI=1S/C11H11BrN4OS/c12-7-3-1-6(2-4-7)5-18-8-9(13)15-11(14)16-10(8)17/h1-4H,5H2,(H5,13,14,15,16,17)
InChIKey
AUHMJZNFLIELRH-UHFFFAOYSA-N
Compound name
2,4-diamino-5-[(4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.9837 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99098 152.1
[M+Na]+ 348.97292 164.7
[M-H]- 324.97642 157.4
[M+NH4]+ 344.01752 166.8
[M+K]+ 364.94686 149.2
[M+H-H2O]+ 308.98096 150.0
[M+HCOO]- 370.98190 167.2
[M+CH3COO]- 384.99755 165.0
[M+Na-2H]- 346.95837 156.6
[M]+ 325.98315 169.1
[M]- 325.98425 169.1
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.