CID 138113345

Refchem:196856

Structural Information

Molecular Formula
C9H15N5O4S
SMILES
C1CCN(CC1)C2=CC(=N)N(C(=N2)N)OS(=O)(=O)O
InChI
InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17)
InChIKey
KVOZMWUBYWDGEX-UHFFFAOYSA-N
Compound name
(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

412
Patents

289.08447 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.091746 161.7
[M+Na]+ 312.073688 168.7
[M-H]- 288.077194 162.7
[M+NH4]+ 307.118293 171.9
[M+K]+ 328.047628 164.3
[M+H-H2O]+ 272.081730 153.4
[M+HCOO]- 334.082671 173.9
[M+CH3COO]- 348.098321 197.8
[M+Na-2H]- 310.059136 165.5
[M]+ 289.08392142 158.4
[M]- 289.08501858 158.4
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