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

16
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

literature stripe

Patent stripe

patents stripe