CID 136264589

2-(chloromethyl)-6-(trifluoromethyl)pyrimidin-4-ol

Structural Information

Molecular Formula
C6H4ClF3N2O
SMILES
C1=C(N=C(NC1=O)CCl)C(F)(F)F
InChI
InChI=1S/C6H4ClF3N2O/c7-2-4-11-3(6(8,9)10)1-5(13)12-4/h1H,2H2,(H,11,12,13)
InChIKey
NWBRQKOURFWXPA-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.99643 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.003706 134.4
[M+Na]+ 234.985648 146.1
[M-H]- 210.989154 130.7
[M+NH4]+ 230.030253 151.0
[M+K]+ 250.959588 140.8
[M+H-H2O]+ 194.993690 126.3
[M+HCOO]- 256.994631 146.7
[M+CH3COO]- 271.010281 180.3
[M+Na-2H]- 232.971096 140.8
[M]+ 211.99588142 131.6
[M]- 211.99697858 131.6
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.