CID 21519639

4-chloro-2-(trifluoromethyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6HClF3N3
SMILES
C1=C(C(=NC(=N1)C(F)(F)F)Cl)C#N
InChI
InChI=1S/C6HClF3N3/c7-4-3(1-11)2-12-5(13-4)6(8,9)10/h2H
InChIKey
WABWBBDVKMOZAF-UHFFFAOYSA-N
Compound name
4-chloro-2-(trifluoromethyl)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

206.98111 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.988386 130.1
[M+Na]+ 229.970328 142.6
[M-H]- 205.973834 127.2
[M+NH4]+ 225.014933 145.4
[M+K]+ 245.944268 138.6
[M+H-H2O]+ 189.978370 115.0
[M+HCOO]- 251.979311 140.8
[M+CH3COO]- 265.994961 194.9
[M+Na-2H]- 227.955776 136.6
[M]+ 206.98056142 123.2
[M]- 206.98165858 123.2
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