CID 16728888

Chembl398064

Structural Information

Molecular Formula
C16H14F2N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CC(=C(C=C2)F)F)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H14F2N6O2/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
ZQRBNSBNMMPQMJ-UHFFFAOYSA-N
Compound name
N-[(3,4-difluorophenyl)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

360.11462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12190 179.8
[M+Na]+ 383.10384 189.1
[M-H]- 359.10734 183.5
[M+NH4]+ 378.14844 187.9
[M+K]+ 399.07778 178.5
[M+H-H2O]+ 343.11188 171.3
[M+HCOO]- 405.11282 199.9
[M+CH3COO]- 419.12847 213.4
[M+Na-2H]- 381.08929 184.1
[M]+ 360.11407 177.7
[M]- 360.11517 177.7
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.