CID 135520683

Chembl216874

Structural Information

Molecular Formula
C16H12FN3O3S
SMILES
C1=CSC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN3O3S/c17-10-5-3-9(4-6-10)8-18-15(22)12-13(21)16(23)20-14(19-12)11-2-1-7-24-11/h1-7,21H,8H2,(H,18,22)(H,19,20,23)
InChIKey
OKLYWXAJDGCACQ-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

10
Patents

345.05835 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06563 175.0
[M+Na]+ 368.04757 184.2
[M-H]- 344.05107 179.6
[M+NH4]+ 363.09217 186.3
[M+K]+ 384.02151 177.1
[M+H-H2O]+ 328.05561 165.9
[M+HCOO]- 390.05655 190.3
[M+CH3COO]- 404.07220 185.0
[M+Na-2H]- 366.03302 174.7
[M]+ 345.05780 174.9
[M]- 345.05890 174.9
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

No patent data available for this compound.