CID 155822597

Propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C9H8ClF3N2O2
SMILES
CC(C)OC(=O)C1=NC(=NC=C1Cl)C(F)(F)F
InChI
InChI=1S/C9H8ClF3N2O2/c1-4(2)17-7(16)6-5(10)3-14-8(15-6)9(11,12)13/h3-4H,1-2H3
InChIKey
HAEMRSMDAVGIDC-UHFFFAOYSA-N
Compound name
propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.02264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02992 148.7
[M+Na]+ 291.01186 159.2
[M-H]- 267.01536 146.4
[M+NH4]+ 286.05646 163.7
[M+K]+ 306.98580 155.6
[M+H-H2O]+ 251.01990 140.0
[M+HCOO]- 313.02084 160.1
[M+CH3COO]- 327.03649 194.9
[M+Na-2H]- 288.99731 152.0
[M]+ 268.02209 149.2
[M]- 268.02319 149.2
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.