CID 510806

Schembl7191310

Structural Information

Molecular Formula
C15H12FNO4
SMILES
C1=CC(=CC(=C1)F)CN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H12FNO4/c16-11-4-1-3-10(7-11)9-17-6-2-5-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
InChIKey
WEWVKMJVIZUMPD-UHFFFAOYSA-N
Compound name
4-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

289.07504 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08232 162.4
[M+Na]+ 312.06426 169.4
[M-H]- 288.06776 165.4
[M+NH4]+ 307.10886 177.1
[M+K]+ 328.03820 166.1
[M+H-H2O]+ 272.07230 154.0
[M+HCOO]- 334.07324 181.7
[M+CH3COO]- 348.08889 198.3
[M+Na-2H]- 310.04971 161.5
[M]+ 289.07449 162.7
[M]- 289.07559 162.7
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.