CID 488892

4-imidazol-1-yl-2-((r)-3-methoxy-pyrrolidin-1-yl)-6-methyl-5-nitro-pyrimidine

Structural Information

Molecular Formula
C13H16N6O3
SMILES
CC1=C(C(=NC(=N1)N2CC[C@H](C2)OC)N3C=CN=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H16N6O3/c1-9-11(19(20)21)12(18-6-4-14-8-18)16-13(15-9)17-5-3-10(7-17)22-2/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1
InChIKey
WVNVQNFXJXFAMK-SNVBAGLBSA-N
Compound name
4-imidazol-1-yl-2-[(3R)-3-methoxypyrrolidin-1-yl]-6-methyl-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1284 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13568 168.0
[M+Na]+ 327.11762 175.1
[M-H]- 303.12112 172.6
[M+NH4]+ 322.16222 178.5
[M+K]+ 343.09156 168.0
[M+H-H2O]+ 287.12566 161.5
[M+HCOO]- 349.12660 187.1
[M+CH3COO]- 363.14225 198.0
[M+Na-2H]- 325.10307 171.1
[M]+ 304.12785 166.4
[M]- 304.12895 166.4
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.