CID 599945

2,4-pentanedione, 3-(2-pyridylmethylene)-, hydrate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(=O)C(=CC1=CC=CC=N1)C(=O)C

InChI

InChI=1S/C11H11NO2/c1-8(13)11(9(2)14)7-10-5-3-4-6-12-10/h3-7H,1-2H3

InChIKey

RPPHOMQYXZMNPP-UHFFFAOYSA-N

Compound name

3-(pyridin-2-ylmethylidene)pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 189.07898 Da
Monoisotopic Mass: 0.9
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]+	190.086256	140.2
[M+Na]+	212.068198	146.9
[M-H]-	188.071704	142.3
[M+NH4]+	207.112803	158.1
[M+K]+	228.042138	145.1
[M+H-H2O]+	172.076240	133.5
[M+HCOO]-	234.077181	160.9
[M+CH3COO]-	248.092831	183.3
[M+Na-2H]-	210.053646	143.9
[M]+	189.07843142	140.2
[M]-	189.07952858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe