CID 135524729

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

Structural Information

Molecular Formula
C17H13F2N3O
SMILES
C1=CC=C(C=C1)NC2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C17H13F2N3O/c18-14-7-4-8-15(19)13(14)9-12-10-16(23)22-17(21-12)20-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,20,21,22,23)
InChIKey
YNWHHQSQIYPNTE-UHFFFAOYSA-N
Compound name
2-anilino-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.10266 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10994 170.6
[M+Na]+ 336.09188 180.0
[M-H]- 312.09538 174.2
[M+NH4]+ 331.13648 181.2
[M+K]+ 352.06582 172.0
[M+H-H2O]+ 296.09992 158.4
[M+HCOO]- 358.10086 190.1
[M+CH3COO]- 372.11651 180.6
[M+Na-2H]- 334.07733 175.4
[M]+ 313.10211 166.7
[M]- 313.10321 166.7
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

No patent data available for this compound.