CID 22390672

389606-51-3

Structural Information

Molecular Formula
C7H4ClF3N4
SMILES
C1=C(C(=NC(=N1)Cl)NCC(F)(F)F)C#N
InChI
InChI=1S/C7H4ClF3N4/c8-6-13-2-4(1-12)5(15-6)14-3-7(9,10)11/h2H,3H2,(H,13,14,15)
InChIKey
CTKRVIHFYPWMFX-UHFFFAOYSA-N
Compound name
2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

236.00766 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.014936 139.4
[M+Na]+ 258.996878 150.5
[M-H]- 235.000384 136.2
[M+NH4]+ 254.041483 153.3
[M+K]+ 274.970818 146.4
[M+H-H2O]+ 219.004920 123.8
[M+HCOO]- 281.005861 150.6
[M+CH3COO]- 295.021511 202.0
[M+Na-2H]- 256.982326 145.5
[M]+ 236.00711142 132.1
[M]- 236.00820858 132.1
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

patents stripe