CID 2118154

749907-05-9

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

CC1=CC(=C(N1C2=CC(=CC=C2)Cl)C)/C=C(\C#N)/C(=O)O

InChI

InChI=1S/C16H13ClN2O2/c1-10-6-12(7-13(9-18)16(20)21)11(2)19(10)15-5-3-4-14(17)8-15/h3-8H,1-2H3,(H,20,21)/b13-7+

InChIKey

NYEDDKVMWGSYEN-NTUHNPAUSA-N

Compound name

(E)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.06656 Da
Monoisotopic Mass: 3.6
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]+	301.073836	171.8
[M+Na]+	323.055778	183.4
[M-H]-	299.059284	175.3
[M+NH4]+	318.100383	186.1
[M+K]+	339.029718	175.9
[M+H-H2O]+	283.063820	158.6
[M+HCOO]-	345.064761	184.6
[M+CH3COO]-	359.080411	211.2
[M+Na-2H]-	321.041226	169.9
[M]+	300.06601142	169.1
[M]-	300.06710858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.