CID 2421070

736949-02-3

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂

SMILES

CC1=CC(=CC=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)O)C

InChI

InChI=1S/C17H16N2O2/c1-11-5-4-6-16(7-11)19-12(2)8-14(13(19)3)9-15(10-18)17(20)21/h4-9H,1-3H3,(H,20,21)/b15-9+

InChIKey

PYJLFGHDGOXLJV-OQLLNIDSSA-N

Compound name

(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.1212 Da
Monoisotopic Mass: 3.4
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]+	281.128476	169.3
[M+Na]+	303.110418	179.6
[M-H]-	279.113924	172.7
[M+NH4]+	298.155023	183.5
[M+K]+	319.084358	173.7
[M+H-H2O]+	263.118460	155.3
[M+HCOO]-	325.119401	185.8
[M+CH3COO]-	339.135051	210.6
[M+Na-2H]-	301.095866	167.3
[M]+	280.12065142	164.9
[M]-	280.12174858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.