CID 16728902

Chembl234266

Structural Information

Molecular Formula
C13H18N6O3
SMILES
CC1=C(C(=NC(=N1)NCCCOC)N2C=CN=C2C)[N+](=O)[O-]
InChI
InChI=1S/C13H18N6O3/c1-9-11(19(20)21)12(18-7-6-14-10(18)2)17-13(16-9)15-5-4-8-22-3/h6-7H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKey
GQWSINYGLJFMBS-UHFFFAOYSA-N
Compound name
N-(3-methoxypropyl)-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.14404 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 169.2
[M+Na]+ 329.13326 176.8
[M-H]- 305.13676 171.9
[M+NH4]+ 324.17786 179.7
[M+K]+ 345.10720 169.4
[M+H-H2O]+ 289.14130 163.4
[M+HCOO]- 351.14224 191.5
[M+CH3COO]- 365.15789 202.9
[M+Na-2H]- 327.11871 175.5
[M]+ 306.14349 171.1
[M]- 306.14459 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.