CID 16728880

Chembl395396

Structural Information

Molecular Formula
C16H15ClN6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CC=C(C=C2)Cl)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H15ClN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21)
InChIKey
MVMRXLUFQIIPAP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)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

358.0945 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10178 182.3
[M+Na]+ 381.08372 190.8
[M-H]- 357.08722 187.7
[M+NH4]+ 376.12832 190.9
[M+K]+ 397.05766 180.1
[M+H-H2O]+ 341.09176 175.5
[M+HCOO]- 403.09270 199.6
[M+CH3COO]- 417.10835 210.5
[M+Na-2H]- 379.06917 187.5
[M]+ 358.09395 183.7
[M]- 358.09505 183.7
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.