CID 16728978

Chembl236416

Structural Information

Molecular Formula
C14H18N6O3
SMILES
C[C@H]1COC[C@H]1NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C14H18N6O3/c1-8-6-23-7-11(8)17-14-16-9(2)12(20(21)22)13(18-14)19-5-4-15-10(19)3/h4-5,8,11H,6-7H2,1-3H3,(H,16,17,18)/t8-,11+/m0/s1
InChIKey
XVQODDSCVHITOF-GZMMTYOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-N-[(3S,4R)-4-methyloxolan-3-yl]-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.14404 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15132 172.7
[M+Na]+ 341.13326 179.6
[M-H]- 317.13676 179.4
[M+NH4]+ 336.17786 182.8
[M+K]+ 357.10720 173.0
[M+H-H2O]+ 301.14130 167.1
[M+HCOO]- 363.14224 193.0
[M+CH3COO]- 377.15789 204.1
[M+Na-2H]- 339.11871 175.9
[M]+ 318.14349 171.5
[M]- 318.14459 171.5
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

No patent data available for this compound.