CID 459830

2-((4,6-diaminopyrimidin-2-yl)thio)acetamide

Structural Information

Molecular Formula
C6H9N5OS
SMILES
C1=C(N=C(N=C1N)SCC(=O)N)N
InChI
InChI=1S/C6H9N5OS/c7-3-1-4(8)11-6(10-3)13-2-5(9)12/h1H,2H2,(H2,9,12)(H4,7,8,10,11)
InChIKey
GIDKNVGNRGBGSX-UHFFFAOYSA-N
Compound name
2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

199.05278 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06006 139.4
[M+Na]+ 222.04200 147.6
[M-H]- 198.04550 139.6
[M+NH4]+ 217.08660 155.0
[M+K]+ 238.01594 143.7
[M+H-H2O]+ 182.05004 131.8
[M+HCOO]- 244.05098 157.5
[M+CH3COO]- 258.06663 189.1
[M+Na-2H]- 220.02745 141.8
[M]+ 199.05223 136.9
[M]- 199.05333 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe