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]+ 305.02992 159.8
[M+Na]+ 327.01186 171.1
[M-H]- 303.01536 159.2
[M+NH4]+ 322.05646 172.4
[M+K]+ 342.98580 164.2
[M+H-H2O]+ 287.01990 149.5
[M+HCOO]- 349.02084 171.7
[M+CH3COO]- 363.03649 197.2
[M+Na-2H]- 324.99731 164.9
[M]+ 304.02209 158.8
[M]- 304.02319 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.