CID 24901890

2-chloro-4-[3-(trifluoromethyl)phenyl]pyrimidine

Structural Information

Molecular Formula
C11H6ClF3N2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=NC=C2)Cl
InChI
InChI=1S/C11H6ClF3N2/c12-10-16-5-4-9(17-10)7-2-1-3-8(6-7)11(13,14)15/h1-6H
InChIKey
NJFWOTADMZCHSZ-UHFFFAOYSA-N
Compound name
2-chloro-4-[3-(trifluoromethyl)phenyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.01715 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02443 149.3
[M+Na]+ 281.00637 160.6
[M-H]- 257.00987 149.7
[M+NH4]+ 276.05097 164.4
[M+K]+ 296.98031 154.2
[M+H-H2O]+ 241.01441 138.9
[M+HCOO]- 303.01535 162.5
[M+CH3COO]- 317.03100 192.3
[M+Na-2H]- 278.99182 156.0
[M]+ 258.01660 147.3
[M]- 258.01770 147.3
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.