CID 16728889

Chembl233206

Structural Information

Molecular Formula
C16H14ClFN6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=C(C=C(C=C2)F)Cl)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C16H14ClFN6O2/c1-9-14(24(25)26)15(23-6-5-19-10(23)2)22-16(21-9)20-8-11-3-4-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,20,21,22)
InChIKey
PZWDEYYQVYVGCK-UHFFFAOYSA-N
Compound name
N-[(2-chloro-4-fluorophenyl)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

376.08508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09236 184.9
[M+Na]+ 399.07430 194.2
[M-H]- 375.07780 189.3
[M+NH4]+ 394.11890 193.0
[M+K]+ 415.04824 183.1
[M+H-H2O]+ 359.08234 177.4
[M+HCOO]- 421.08328 201.1
[M+CH3COO]- 435.09893 214.2
[M+Na-2H]- 397.05975 188.9
[M]+ 376.08453 185.7
[M]- 376.08563 185.7
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.