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

literature stripe

Patent stripe

patents stripe