CID 479239

4-(2'-ethylimidazolyl)-6-[n-(4'-hydroxybutyl)amino]-nitropyrimidine

Structural Information

Molecular Formula
C13H18N6O3
SMILES
C1=CN=C(N1)CCC2=C(C(=NC=N2)NCCCCO)[N+](=O)[O-]
InChI
InChI=1S/C13H18N6O3/c20-8-2-1-5-16-13-12(19(21)22)10(17-9-18-13)3-4-11-14-6-7-15-11/h6-7,9,20H,1-5,8H2,(H,14,15)(H,16,17,18)
InChIKey
MJLRFXYOZBXGRX-UHFFFAOYSA-N
Compound name
4-[[6-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.14404 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 166.2
[M+Na]+ 329.13326 171.1
[M-H]- 305.13676 165.5
[M+NH4]+ 324.17786 174.7
[M+K]+ 345.10720 162.1
[M+H-H2O]+ 289.14130 160.3
[M+HCOO]- 351.14224 185.7
[M+CH3COO]- 365.15789 195.5
[M+Na-2H]- 327.11871 173.4
[M]+ 306.14349 163.7
[M]- 306.14459 163.7
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.