CID 22037866

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

Structural Information

Molecular Formula
C13H10F4N2O2
SMILES
CC1=CC(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F
InChI
InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
InChIKey
IJRKKZXPXBTHER-UHFFFAOYSA-N
Compound name
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

302.06784 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07512 162.6
[M+Na]+ 325.05706 175.0
[M-H]- 301.06056 161.5
[M+NH4]+ 320.10166 175.0
[M+K]+ 341.03100 168.5
[M+H-H2O]+ 285.06510 151.3
[M+HCOO]- 347.06604 177.8
[M+CH3COO]- 361.08169 201.1
[M+Na-2H]- 323.04251 165.3
[M]+ 302.06729 158.7
[M]- 302.06839 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe