CID 55040

3-azaspiro(5.5)undecane, 3-(2,6-diamino-4-pyrimidinyl)-, 1'-oxide, dihydrochloride

Structural Information

Molecular Formula
C14H24N5O
SMILES
C1CCC2(CC1)CCN(CC2)C3=NC(=[N+](C(=C3)N)O)N
InChI
InChI=1S/C14H23N5O/c15-11-10-12(17-13(16)19(11)20)18-8-6-14(7-9-18)4-2-1-3-5-14/h10,20H,1-9H2,(H3,15,16,17)/p+1
InChIKey
WNOFTJNGIRJWIH-UHFFFAOYSA-O
Compound name
6-(3-azaspiro[5.5]undecan-3-yl)-3-hydroxypyrimidin-3-ium-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1981 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.20538 166.9
[M+Na]+ 301.18732 170.9
[M-H]- 277.19082 168.8
[M+NH4]+ 296.23192 178.7
[M+K]+ 317.16126 160.5
[M+H-H2O]+ 261.19536 159.6
[M+HCOO]- 323.19630 179.3
[M+CH3COO]- 337.21195 193.2
[M+Na-2H]- 299.17277 172.4
[M]+ 278.19755 154.0
[M]- 278.19865 154.0
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.