CID 492688

Schembl7185378

Structural Information

Molecular Formula

C₁₆H₁₄FNO₄

SMILES

COC(=O)C(=O)CC(=O)C1=CC=CN1CC2=CC=C(C=C2)F

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/h2-8H,9-10H2,1H3

InChIKey

BFBAOTVZHHOALZ-UHFFFAOYSA-N

Compound name

methyl 4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 303.0907 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	304.09798	166.8
[M+Na]+	326.07992	174.0
[M-H]-	302.08342	171.1
[M+NH4]+	321.12452	181.7
[M+K]+	342.05386	171.3
[M+H-H2O]+	286.08796	158.0
[M+HCOO]-	348.08890	187.4
[M+CH3COO]-	362.10455	203.1
[M+Na-2H]-	324.06537	165.9
[M]+	303.09015	169.3
[M]-	303.09125	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe