CID 488886

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

Structural Information

Molecular Formula
C15H20N6O3
SMILES
CC1=C(C(=NC(=N1)N[C@@H]2CCCC[C@H]2OC)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H20N6O3/c1-10-13(21(22)23)14(20-8-7-16-9-20)19-15(17-10)18-11-5-3-4-6-12(11)24-2/h7-9,11-12H,3-6H2,1-2H3,(H,17,18,19)/t11-,12-/m1/s1
InChIKey
KJWRXMMBGZDVRL-VXGBXAGGSA-N
Compound name
4-imidazol-1-yl-N-[(1R,2R)-2-methoxycyclohexyl]-6-methyl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1597 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16698 175.3
[M+Na]+ 355.14892 179.9
[M-H]- 331.15242 180.0
[M+NH4]+ 350.19352 183.7
[M+K]+ 371.12286 171.9
[M+H-H2O]+ 315.15696 168.1
[M+HCOO]- 377.15790 193.9
[M+CH3COO]- 391.17355 206.0
[M+Na-2H]- 353.13437 180.0
[M]+ 332.15915 171.1
[M]- 332.16025 171.1
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.