CID 691237

4-(1,1-dimethylethyl)-6-(trifluoromethyl)-2-pyrimidinamine

Structural Information

Molecular Formula
C9H12F3N3
SMILES
CC(C)(C)C1=CC(=NC(=N1)N)C(F)(F)F
InChI
InChI=1S/C9H12F3N3/c1-8(2,3)5-4-6(9(10,11)12)15-7(13)14-5/h4H,1-3H3,(H2,13,14,15)
InChIKey
XIUFUZWOHSSRKX-UHFFFAOYSA-N
Compound name
4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

219.09833 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.10561 147.1
[M+Na]+ 242.08755 156.8
[M-H]- 218.09105 144.4
[M+NH4]+ 237.13215 163.0
[M+K]+ 258.06149 153.6
[M+H-H2O]+ 202.09559 138.1
[M+HCOO]- 264.09653 163.0
[M+CH3COO]- 278.11218 190.9
[M+Na-2H]- 240.07300 152.7
[M]+ 219.09778 142.2
[M]- 219.09888 142.2
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