CID 135434884

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

Structural Information

Molecular Formula
C18H19N6O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCC[N+]3=CN=CC3)C#N
InChI
InChI=1S/C18H18N6O/c1-13-3-5-14(6-4-13)16-15(11-19)17(25)23-18(22-16)21-7-2-9-24-10-8-20-12-24/h3-6,8,12H,2,7,9-10H2,1H3,(H-,21,22,23,25)/p+1
InChIKey
PWYOKQRCNPJGOA-UHFFFAOYSA-O
Compound name
2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.16205 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16933 181.5
[M+Na]+ 358.15127 190.4
[M-H]- 334.15477 182.5
[M+NH4]+ 353.19587 188.2
[M+K]+ 374.12521 177.5
[M+H-H2O]+ 318.15931 165.2
[M+HCOO]- 380.16025 196.3
[M+CH3COO]- 394.17590 213.3
[M+Na-2H]- 356.13672 185.5
[M]+ 335.16150 174.4
[M]- 335.16260 174.4
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.