CID 42606277

1-(2-fluoro-6-(trifluoromethyl)benzyl)-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C13H9F4IN2O2
SMILES
CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)I
InChI
InChI=1S/C13H9F4IN2O2/c1-6-10(18)11(21)19-12(22)20(6)5-7-8(13(15,16)17)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,19,21,22)
InChIKey
TZBUKGISILNJCR-UHFFFAOYSA-N
Compound name
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

427.96448 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.97176 169.6
[M+Na]+ 450.95370 175.2
[M-H]- 426.95720 161.8
[M+NH4]+ 445.99830 176.9
[M+K]+ 466.92764 174.6
[M+H-H2O]+ 410.96174 155.1
[M+HCOO]- 472.96268 179.9
[M+CH3COO]- 486.97833 212.2
[M+Na-2H]- 448.93915 160.2
[M]+ 427.96393 163.8
[M]- 427.96503 163.8
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

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