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]+ 179.018206 128.0
[M+Na]+ 201.000148 138.2
[M-H]- 177.003654 126.3
[M+NH4]+ 196.044753 146.3
[M+K]+ 216.974088 134.4
[M+H-H2O]+ 161.008190 119.9
[M+HCOO]- 223.009131 143.1
[M+CH3COO]- 237.024781 179.0
[M+Na-2H]- 198.985596 134.5
[M]+ 178.01038142 127.2
[M]- 178.01147858 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.