CID 488887

((1r,2r)-2-methoxy-cyclohexyl)-[4-methyl-6-(2-methyl-imidazol-1-yl)-5-nitro-pyrimidin-2-yl]-amine

Structural Information

Molecular Formula
C16H22N6O3
SMILES
CC1=C(C(=NC(=N1)N[C@@H]2CCCC[C@H]2OC)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H22N6O3/c1-10-14(22(23)24)15(21-9-8-17-11(21)2)20-16(18-10)19-12-6-4-5-7-13(12)25-3/h8-9,12-13H,4-7H2,1-3H3,(H,18,19,20)/t12-,13-/m1/s1
InChIKey
QZRDAPWCAOHGLW-CHWSQXEVSA-N
Compound name
N-[(1R,2R)-2-methoxycyclohexyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 180.8
[M+Na]+ 369.16454 185.9
[M-H]- 345.16804 185.7
[M+NH4]+ 364.20914 188.9
[M+K]+ 385.13848 177.7
[M+H-H2O]+ 329.17258 173.8
[M+HCOO]- 391.17352 199.0
[M+CH3COO]- 405.18917 210.1
[M+Na-2H]- 367.14999 184.2
[M]+ 346.17477 177.4
[M]- 346.17587 177.4
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.