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]+ 269.029916 148.7
[M+Na]+ 291.011858 159.2
[M-H]- 267.015364 146.4
[M+NH4]+ 286.056463 163.7
[M+K]+ 306.985798 155.6
[M+H-H2O]+ 251.019900 140.0
[M+HCOO]- 313.020841 160.1
[M+CH3COO]- 327.036491 194.9
[M+Na-2H]- 288.997306 152.0
[M]+ 268.02209142 149.2
[M]- 268.02318858 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.