CID 22180773

4-chloro-2-(1,1-difluoroethyl)pyrimidine

Structural Information

Molecular Formula
C6H5ClF2N2
SMILES
CC(C1=NC=CC(=N1)Cl)(F)F
InChI
InChI=1S/C6H5ClF2N2/c1-6(8,9)5-10-3-2-4(7)11-5/h2-3H,1H3
InChIKey
FWEWFQXXBHTFEL-UHFFFAOYSA-N
Compound name
4-chloro-2-(1,1-difluoroethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

178.01093 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.018206 129.3
[M+Na]+ 201.000148 140.2
[M-H]- 177.003654 127.9
[M+NH4]+ 196.044753 147.8
[M+K]+ 216.974088 136.4
[M+H-H2O]+ 161.008190 121.6
[M+HCOO]- 223.009131 143.8
[M+CH3COO]- 237.024781 178.5
[M+Na-2H]- 198.985596 137.5
[M]+ 178.01038142 128.5
[M]- 178.01147858 128.5
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