CID 135434830

Chembl391164

Structural Information

Molecular Formula
C13H13F2N3O
SMILES
CN(C)C1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C13H13F2N3O/c1-18(2)13-16-8(7-12(19)17-13)6-9-10(14)4-3-5-11(9)15/h3-5,7H,6H2,1-2H3,(H,16,17,19)
InChIKey
ARRLMRHYVRHARM-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

265.10266 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10994 157.2
[M+Na]+ 288.09188 167.3
[M-H]- 264.09538 159.5
[M+NH4]+ 283.13648 171.2
[M+K]+ 304.06582 162.5
[M+H-H2O]+ 248.09992 146.6
[M+HCOO]- 310.10086 177.5
[M+CH3COO]- 324.11651 201.4
[M+Na-2H]- 286.07733 161.0
[M]+ 265.10211 155.8
[M]- 265.10321 155.8
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

patents stripe