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

11
Patents

236.00766 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01494 139.4
[M+Na]+ 258.99688 150.5
[M-H]- 235.00038 136.2
[M+NH4]+ 254.04148 153.3
[M+K]+ 274.97082 146.4
[M+H-H2O]+ 219.00492 123.8
[M+HCOO]- 281.00586 150.6
[M+CH3COO]- 295.02151 202.0
[M+Na-2H]- 256.98233 145.5
[M]+ 236.00711 132.1
[M]- 236.00821 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