CID 488890

4-imidazol-1-yl-6-methyl-5-nitro-2-pyrrolidin-1-yl-pyrimidine

Structural Information

Molecular Formula
C12H14N6O2
SMILES
CC1=C(C(=NC(=N1)N2CCCC2)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H14N6O2/c1-9-10(18(19)20)11(17-7-4-13-8-17)15-12(14-9)16-5-2-3-6-16/h4,7-8H,2-3,5-6H2,1H3
InChIKey
WGCPCTZJHCYFJY-UHFFFAOYSA-N
Compound name
4-imidazol-1-yl-6-methyl-5-nitro-2-pyrrolidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.11783 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12511 160.3
[M+Na]+ 297.10705 167.4
[M-H]- 273.11055 164.7
[M+NH4]+ 292.15165 171.9
[M+K]+ 313.08099 160.0
[M+H-H2O]+ 257.11509 153.7
[M+HCOO]- 319.11603 179.7
[M+CH3COO]- 333.13168 191.9
[M+Na-2H]- 295.09250 164.4
[M]+ 274.11728 156.8
[M]- 274.11838 156.8
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.