CID 2735989

Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C13H8ClF3N2O2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CN=C(N=C2C(F)(F)F)Cl
InChI
InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
RJHJVPJLOZDZSJ-UHFFFAOYSA-N
Compound name
benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

316.02264 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02992 163.2
[M+Na]+ 339.01186 173.4
[M-H]- 315.01536 163.5
[M+NH4]+ 334.05646 175.7
[M+K]+ 354.98580 167.6
[M+H-H2O]+ 299.01990 152.3
[M+HCOO]- 361.02084 175.4
[M+CH3COO]- 375.03649 201.6
[M+Na-2H]- 336.99731 167.8
[M]+ 316.02209 163.4
[M]- 316.02319 163.4
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