CID 5278348

Chembl3087631

Structural Information

Molecular Formula
C17H14FNO4
SMILES
C1=CC(=CC(=C1)F)CN2C=CC=C2/C=C/C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14FNO4/c18-13-4-1-3-12(9-13)11-19-8-2-5-14(19)6-7-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b7-6+
InChIKey
LYFSSYUVVYONAT-VOTSOKGWSA-N
Compound name
(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.0907 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09798 170.7
[M+Na]+ 338.07992 177.3
[M-H]- 314.08342 173.5
[M+NH4]+ 333.12452 184.4
[M+K]+ 354.05386 172.9
[M+H-H2O]+ 298.08796 162.1
[M+HCOO]- 360.08890 189.6
[M+CH3COO]- 374.10455 202.8
[M+Na-2H]- 336.06537 168.9
[M]+ 315.09015 171.0
[M]- 315.09125 171.0
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

No patent data available for this compound.