CID 16728892

Chembl393461

Structural Information

Molecular Formula
C16H14Cl2N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CC(=C(C=C2)Cl)Cl)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H14Cl2N6O2/c1-9-14(24(25)26)15(23-6-5-19-10(23)2)22-16(21-9)20-8-11-3-4-12(17)13(18)7-11/h3-7H,8H2,1-2H3,(H,20,21,22)
InChIKey
INUWVJZPKAEOKH-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.05554 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06282 190.0
[M+Na]+ 415.04476 198.9
[M-H]- 391.04826 194.4
[M+NH4]+ 410.08936 197.7
[M+K]+ 431.01870 187.9
[M+H-H2O]+ 375.05280 183.4
[M+HCOO]- 437.05374 201.8
[M+CH3COO]- 451.06939 215.7
[M+Na-2H]- 413.03021 193.2
[M]+ 392.05499 192.7
[M]- 392.05609 192.7
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.