CID 9865297

4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-n-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

Structural Information

Molecular Formula
C17H15F3N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CC=C(C=C2)C(F)(F)F)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C17H15F3N6O2/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-3-5-13(6-4-12)17(18,19)20/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKey
MYZNQYXGDDOAOF-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

392.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12813 186.4
[M+Na]+ 415.11007 194.8
[M-H]- 391.11357 188.7
[M+NH4]+ 410.15467 193.0
[M+K]+ 431.08401 184.1
[M+H-H2O]+ 375.11811 177.3
[M+HCOO]- 437.11905 203.5
[M+CH3COO]- 451.13470 217.4
[M+Na-2H]- 413.09552 191.8
[M]+ 392.12030 182.5
[M]- 392.12140 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.