CID 6479228

(2z,5e)-6-[1-(4-fluorobenzyl)-1h-pyrrol-2-yl]-2-hydroxy-4-oxo-2,5-hexadienoic acid

Structural Information

Molecular Formula
C17H14FNO4
SMILES
C1=CN(C(=C1)/C=C/C(=O)/C=C(/C(=O)O)\O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C17H14FNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-10,21H,11H2,(H,22,23)/b8-7+,16-10-
InChIKey
MITNEAVECVTJOK-SPFIUAHJSA-N
Compound name
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.0907 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09798 171.5
[M+Na]+ 338.07992 177.7
[M-H]- 314.08342 172.9
[M+NH4]+ 333.12452 184.5
[M+K]+ 354.05386 172.5
[M+H-H2O]+ 298.08796 163.1
[M+HCOO]- 360.08890 188.9
[M+CH3COO]- 374.10455 199.8
[M+Na-2H]- 336.06537 169.1
[M]+ 315.09015 169.7
[M]- 315.09125 169.7
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.