CID 168443477

1355170-86-3

Structural Information

Molecular Formula
C12H8ClF3N2O2
SMILES
C1=CC(=CC=C1C2=NC(=CC(=O)N2)CCl)OC(F)(F)F
InChI
InChI=1S/C12H8ClF3N2O2/c13-6-8-5-10(19)18-11(17-8)7-1-3-9(4-2-7)20-12(14,15)16/h1-5H,6H2,(H,17,18,19)
InChIKey
PKFMJKLKJWOICB-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.02264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.029916 159.8
[M+Na]+ 327.011858 171.1
[M-H]- 303.015364 159.2
[M+NH4]+ 322.056463 172.4
[M+K]+ 342.985798 164.2
[M+H-H2O]+ 287.019900 149.5
[M+HCOO]- 349.020841 171.7
[M+CH3COO]- 363.036491 197.2
[M+Na-2H]- 324.997306 164.9
[M]+ 304.02209142 158.8
[M]- 304.02318858 158.8
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.