CID 135524733

2-(2,6-difluoroanilino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H13F4N3O
SMILES
CC1=C(N=C(NC1=O)NC2=C(C=CC=C2F)F)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H13F4N3O/c1-9-15(8-10-11(19)4-2-5-12(10)20)23-18(25-17(9)26)24-16-13(21)6-3-7-14(16)22/h2-7H,8H2,1H3,(H2,23,24,25,26)
InChIKey
CUTMLXRAOYULGY-UHFFFAOYSA-N
Compound name
2-(2,6-difluoroanilino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.0995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10678 183.3
[M+Na]+ 386.08872 195.1
[M-H]- 362.09222 185.1
[M+NH4]+ 381.13332 192.6
[M+K]+ 402.06266 186.0
[M+H-H2O]+ 346.09676 169.4
[M+HCOO]- 408.09770 200.1
[M+CH3COO]- 422.11335 218.3
[M+Na-2H]- 384.07417 183.8
[M]+ 363.09895 178.8
[M]- 363.10005 178.8
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

No patent data available for this compound.