CID 513274

Schembl754370

Structural Information

Molecular Formula
C16H14FN3O3
SMILES
CN1CC(=C(C1=O)O)C2=NC=C(C=N2)OCC3=CC=C(C=C3)F
InChI
InChI=1S/C16H14FN3O3/c1-20-8-13(14(21)16(20)22)15-18-6-12(7-19-15)23-9-10-2-4-11(17)5-3-10/h2-7,21H,8-9H2,1H3
InChIKey
PBWNXMBTTMEAHJ-UHFFFAOYSA-N
Compound name
3-[5-[(4-fluorophenyl)methoxy]pyrimidin-2-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

315.10193 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10921 171.0
[M+Na]+ 338.09115 181.0
[M-H]- 314.09465 175.2
[M+NH4]+ 333.13575 182.5
[M+K]+ 354.06509 175.5
[M+H-H2O]+ 298.09919 160.1
[M+HCOO]- 360.10013 189.4
[M+CH3COO]- 374.11578 203.7
[M+Na-2H]- 336.07660 171.9
[M]+ 315.10138 171.6
[M]- 315.10248 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe