CID 16728976

Chembl392727

Structural Information

Molecular Formula
C16H22N6O3
SMILES
C[C@@H]1CCCO[C@H]1CNC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C16H22N6O3/c1-10-5-4-8-25-13(10)9-18-16-19-11(2)14(22(23)24)15(20-16)21-7-6-17-12(21)3/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,18,19,20)/t10-,13+/m1/s1
InChIKey
MNNKNLNQRFDCAD-MFKMUULPSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-N-[[(2R,3R)-3-methyloxan-2-yl]methyl]-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.17532 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18260 182.8
[M+Na]+ 369.16454 188.2
[M-H]- 345.16804 188.4
[M+NH4]+ 364.20914 189.8
[M+K]+ 385.13848 180.6
[M+H-H2O]+ 329.17258 175.9
[M+HCOO]- 391.17352 200.1
[M+CH3COO]- 405.18917 210.4
[M+Na-2H]- 367.14999 186.5
[M]+ 346.17477 180.0
[M]- 346.17587 180.0
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.