CID 33778583

Methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C7H5F3N2O2
SMILES
COC(=O)C1=CN=C(N=C1)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-11-6(12-3-4)7(8,9)10/h2-3H,1H3
InChIKey
CEPDGVKMMGJWOH-UHFFFAOYSA-N
Compound name
methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

206.03032 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03760 137.1
[M+Na]+ 229.01954 147.0
[M-H]- 205.02304 134.7
[M+NH4]+ 224.06414 153.5
[M+K]+ 244.99348 145.3
[M+H-H2O]+ 189.02758 127.8
[M+HCOO]- 251.02852 154.6
[M+CH3COO]- 265.04417 183.0
[M+Na-2H]- 227.00499 143.5
[M]+ 206.02977 135.0
[M]- 206.03087 135.0
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