CID 10493558

2,4-bis-(trifluoromethyl)pyrimidine-5-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C9H6F6N2O2
SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H6F6N2O2/c1-2-19-6(18)4-3-16-7(9(13,14)15)17-5(4)8(10,11)12/h3H,2H2,1H3
InChIKey
SRFVAGSJHJMMME-UHFFFAOYSA-N
Compound name
ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

288.03336 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04064 155.0
[M+Na]+ 311.02258 165.5
[M-H]- 287.02608 149.0
[M+NH4]+ 306.06718 168.2
[M+K]+ 326.99652 162.4
[M+H-H2O]+ 271.03062 143.2
[M+HCOO]- 333.03156 166.8
[M+CH3COO]- 347.04721 198.7
[M+Na-2H]- 309.00803 158.6
[M]+ 288.03281 149.4
[M]- 288.03391 149.4
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