CID 130559231

2-(chloromethyl)-4-(difluoromethyl)pyrimidine

Structural Information

Molecular Formula
C6H5ClF2N2
SMILES
C1=CN=C(N=C1C(F)F)CCl
InChI
InChI=1S/C6H5ClF2N2/c7-3-5-10-2-1-4(11-5)6(8)9/h1-2,6H,3H2
InChIKey
KBCFMDPIDNMNGN-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-(difluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.01093 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01821 128.0
[M+Na]+ 201.00015 138.2
[M-H]- 177.00365 126.3
[M+NH4]+ 196.04475 146.3
[M+K]+ 216.97409 134.4
[M+H-H2O]+ 161.00819 119.9
[M+HCOO]- 223.00913 143.1
[M+CH3COO]- 237.02478 179.0
[M+Na-2H]- 198.98560 134.5
[M]+ 178.01038 127.2
[M]- 178.01148 127.2
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

No patent data available for this compound.