CID 513250

Schembl765090

Structural Information

Molecular Formula
C16H13FN2O4
SMILES
CN1C(=O)C(=C(N1)C(=O)C2=CC=C(O2)CC3=CC=C(C=C3)F)O
InChI
InChI=1S/C16H13FN2O4/c1-19-16(22)15(21)13(18-19)14(20)12-7-6-11(23-12)8-9-2-4-10(17)5-3-9/h2-7,18,21H,8H2,1H3
InChIKey
GYAZHGSLSNSDME-UHFFFAOYSA-N
Compound name
5-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-2-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

316.08594 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09322 167.3
[M+Na]+ 339.07516 178.5
[M-H]- 315.07866 173.6
[M+NH4]+ 334.11976 180.2
[M+K]+ 355.04910 174.2
[M+H-H2O]+ 299.08320 159.1
[M+HCOO]- 361.08414 187.8
[M+CH3COO]- 375.09979 200.7
[M+Na-2H]- 337.06061 166.7
[M]+ 316.08539 170.2
[M]- 316.08649 170.2
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