CID 138113345

Dtxsid201162085

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

627
Patents

289.08447 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09175 161.7
[M+Na]+ 312.07369 168.7
[M-H]- 288.07719 162.7
[M+NH4]+ 307.11829 171.9
[M+K]+ 328.04763 164.3
[M+H-H2O]+ 272.08173 153.4
[M+HCOO]- 334.08267 173.9
[M+CH3COO]- 348.09832 197.8
[M+Na-2H]- 310.05914 165.5
[M]+ 289.08392 158.4
[M]- 289.08502 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