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

59
Patents

190.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04268 133.8
[M+Na]+ 213.02462 143.7
[M-H]- 189.02812 131.3
[M+NH4]+ 208.06922 150.8
[M+K]+ 228.99856 141.4
[M+H-H2O]+ 173.03266 124.6
[M+HCOO]- 235.03360 151.0
[M+CH3COO]- 249.04925 181.7
[M+Na-2H]- 211.01007 140.1
[M]+ 190.03485 130.3
[M]- 190.03595 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