CID 135434899

4-hydroxy-2-[3-(4h-imidazol-3-yl)propylamino]-6-(3-pyridyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H16N7O
SMILES
C1C=NC=[N+]1CCCNC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C16H15N7O/c17-9-13-14(12-3-1-4-18-10-12)21-16(22-15(13)24)20-5-2-7-23-8-6-19-11-23/h1,3-4,6,10-11H,2,5,7-8H2,(H-,20,21,22,24)/p+1
InChIKey
RMOKPVHMOXOHKT-UHFFFAOYSA-O
Compound name
2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.14163 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 174.2
[M+Na]+ 345.13085 182.6
[M-H]- 321.13435 173.6
[M+NH4]+ 340.17545 179.6
[M+K]+ 361.10479 170.3
[M+H-H2O]+ 305.13889 157.1
[M+HCOO]- 367.13983 188.1
[M+CH3COO]- 381.15548 209.6
[M+Na-2H]- 343.11630 180.0
[M]+ 322.14108 166.4
[M]- 322.14218 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

literature stripe

Patent stripe

No patent data available for this compound.