CID 135434914

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

Structural Information

Molecular Formula
C18H19N6O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCC[N+]3=CN=CC3)C#N
InChI
InChI=1S/C18H18N6O2/c1-26-14-5-3-13(4-6-14)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
BNKKWMMYEWVBDN-UHFFFAOYSA-O
Compound name
2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.15695 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16423 183.4
[M+Na]+ 374.14617 191.9
[M-H]- 350.14967 184.4
[M+NH4]+ 369.19077 189.3
[M+K]+ 390.12011 179.8
[M+H-H2O]+ 334.15421 166.9
[M+HCOO]- 396.15515 198.2
[M+CH3COO]- 410.17080 215.1
[M+Na-2H]- 372.13162 187.6
[M]+ 351.15640 177.4
[M]- 351.15750 177.4
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.