CID 16728901

Chembl234265

Structural Information

Molecular Formula
C19H22N6O2
SMILES
CC1=C(C(=NC(=N1)NC(C)CCC2=CC=CC=C2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C19H22N6O2/c1-13(9-10-16-7-5-4-6-8-16)21-19-22-14(2)17(25(26)27)18(23-19)24-12-11-20-15(24)3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23)
InChIKey
DVCJORUELHLEOF-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.18042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18770 186.6
[M+Na]+ 389.16964 192.3
[M-H]- 365.17314 192.0
[M+NH4]+ 384.21424 193.9
[M+K]+ 405.14358 182.7
[M+H-H2O]+ 349.17768 179.2
[M+HCOO]- 411.17862 206.9
[M+CH3COO]- 425.19427 215.3
[M+Na-2H]- 387.15509 191.0
[M]+ 366.17987 186.1
[M]- 366.18097 186.1
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.