CID 488893

4-imidazol-1-yl-2-((s)-2-methoxymethyl-pyrrolidin-1-yl)-6-methyl-5-nitro-pyrimidine

Structural Information

Molecular Formula
C14H18N6O3
SMILES
CC1=C(C(=NC(=N1)N2CCC[C@H]2COC)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O3/c1-10-12(20(21)22)13(18-7-5-15-9-18)17-14(16-10)19-6-3-4-11(19)8-23-2/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1
InChIKey
KEDCUEXJSWCACJ-NSHDSACASA-N
Compound name
4-imidazol-1-yl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14404 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15132 172.4
[M+Na]+ 341.13326 179.1
[M-H]- 317.13676 176.9
[M+NH4]+ 336.17786 182.4
[M+K]+ 357.10720 171.8
[M+H-H2O]+ 301.14130 165.7
[M+HCOO]- 363.14224 191.2
[M+CH3COO]- 377.15789 200.9
[M+Na-2H]- 339.11871 175.1
[M]+ 318.14349 171.1
[M]- 318.14459 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.