CID 488918

Chembl385412

Structural Information

Molecular Formula
C16H16N6O2
SMILES
CC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H16N6O2/c1-11-14(22(23)24)15(21-10-9-17-12(21)2)19-16(18-11)20(3)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKey
DCVZVXPOZUZOLF-UHFFFAOYSA-N
Compound name
N,4-dimethyl-6-(2-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

324.13348 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14076 173.6
[M+Na]+ 347.12270 181.2
[M-H]- 323.12620 180.8
[M+NH4]+ 342.16730 183.3
[M+K]+ 363.09664 173.0
[M+H-H2O]+ 307.13074 166.4
[M+HCOO]- 369.13168 196.4
[M+CH3COO]- 383.14733 209.0
[M+Na-2H]- 345.10815 179.8
[M]+ 324.13293 173.8
[M]- 324.13403 173.8
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

patents stripe