CID 5742696

Chembl421353

Structural Information

Molecular Formula
C15H12FNO4
SMILES
C1=CN(C(=C1)/C(=C/C(=O)C(=O)O)/O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-8,18H,9H2,(H,20,21)/b13-8-
InChIKey
UEQYRLJGCMWLDP-JYRVWZFOSA-N
Compound name
(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

0
Patents

289.07504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08232 163.1
[M+Na]+ 312.06426 169.8
[M-H]- 288.06776 164.9
[M+NH4]+ 307.10886 177.2
[M+K]+ 328.03820 165.7
[M+H-H2O]+ 272.07230 155.0
[M+HCOO]- 334.07324 181.0
[M+CH3COO]- 348.08889 195.3
[M+Na-2H]- 310.04971 161.8
[M]+ 289.07449 161.5
[M]- 289.07559 161.5
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.