CID 82404282

1367970-52-2

Structural Information

Molecular Formula
C7H5F3N2O
SMILES
CC(=O)C1=CN=C(N=C1)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O/c1-4(13)5-2-11-6(12-3-5)7(8,9)10/h2-3H,1H3
InChIKey
PYPMJCITMDCSQX-UHFFFAOYSA-N
Compound name
1-[2-(trifluoromethyl)pyrimidin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

190.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.042676 133.8
[M+Na]+ 213.024618 143.7
[M-H]- 189.028124 131.3
[M+NH4]+ 208.069223 150.8
[M+K]+ 228.998558 141.4
[M+H-H2O]+ 173.032660 124.6
[M+HCOO]- 235.033601 151.0
[M+CH3COO]- 249.049251 181.7
[M+Na-2H]- 211.010066 140.1
[M]+ 190.03485142 130.3
[M]- 190.03594858 130.3
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