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

19
Patents

178.01093 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01821 129.3
[M+Na]+ 201.00015 140.2
[M-H]- 177.00365 127.9
[M+NH4]+ 196.04475 147.8
[M+K]+ 216.97409 136.4
[M+H-H2O]+ 161.00819 121.6
[M+HCOO]- 223.00913 143.8
[M+CH3COO]- 237.02478 178.5
[M+Na-2H]- 198.98560 137.5
[M]+ 178.01038 128.5
[M]- 178.01148 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