CID 11578176

2-butenoic acid, 4-[1-[(4-fluorophenyl)methyl]-1h-pyrrol-2-yl]-2-hydroxy-4-oxo-, methyl ester, magnesium salt, (2z)- (2:1)

Structural Information

Molecular Formula
C16H14FNO4
SMILES
COC(=O)C(=O)/C=C(/C1=CC=CN1CC2=CC=C(C=C2)F)\O
InChI
InChI=1S/C16H14FNO4/c1-22-16(21)15(20)9-14(19)13-3-2-8-18(13)10-11-4-6-12(17)7-5-11/h2-9,19H,10H2,1H3/b14-9-
InChIKey
ZJWIAOWYCHGMTA-ZROIWOOFSA-N
Compound name
methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

303.0907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09798 167.5
[M+Na]+ 326.07992 174.4
[M-H]- 302.08342 170.5
[M+NH4]+ 321.12452 181.9
[M+K]+ 342.05386 170.9
[M+H-H2O]+ 286.08796 159.1
[M+HCOO]- 348.08890 186.6
[M+CH3COO]- 362.10455 200.0
[M+Na-2H]- 324.06537 166.2
[M]+ 303.09015 168.1
[M]- 303.09125 168.1
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

patents stripe