CID 258436

Brooker's merocyanine

Structural Information

Molecular Formula

C₁₄H₁₃NO

SMILES

CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1

InChI

InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2-11H,1H3

InChIKey

DBOHWMPKJCJANT-UHFFFAOYSA-N

Compound name

4-[2-(1-methylpyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 185
Patents: 211.09972 Da
Monoisotopic Mass: 2.1
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]+	212.10700	146.8
[M+Na]+	234.08894	154.4
[M-H]-	210.09244	151.9
[M+NH4]+	229.13354	164.2
[M+K]+	250.06288	149.5
[M+H-H2O]+	194.09698	139.1
[M+HCOO]-	256.09792	167.9
[M+CH3COO]-	270.11357	185.8
[M+Na-2H]-	232.07439	151.6
[M]+	211.09917	143.5
[M]-	211.10027	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe