CID 2421129

736949-15-8

Structural Information

Molecular Formula

C₁₆H₁₃FN₂O₂

SMILES

CC1=CC(=C(N1C2=CC=CC=C2F)C)/C=C(\C#N)/C(=O)O

InChI

InChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21)/b13-8+

InChIKey

GWHMXMMDGPZBAN-MDWZMJQESA-N

Compound name

(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.0961 Da
Monoisotopic Mass: 3.1
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]+	285.103376	166.2
[M+Na]+	307.085318	176.7
[M-H]-	283.088824	168.4
[M+NH4]+	302.129923	180.1
[M+K]+	323.059258	170.8
[M+H-H2O]+	267.093360	151.4
[M+HCOO]-	329.094301	182.1
[M+CH3COO]-	343.109951	210.3
[M+Na-2H]-	305.070766	164.2
[M]+	284.09555142	160.5
[M]-	284.09664858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.