CID 5358550

Nectriapyrone

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

C/C=C(\C)/C1=CC(=C(C(=O)O1)C)OC

InChI

InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+

InChIKey

NRLCQITWKJENAT-FNORWQNLSA-N

Compound name

6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 194.0943 Da
Monoisotopic Mass: 2.5
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]+	195.101576	138.5
[M+Na]+	217.083518	148.3
[M-H]-	193.087024	143.8
[M+NH4]+	212.128123	157.6
[M+K]+	233.057458	147.9
[M+H-H2O]+	177.091560	133.1
[M+HCOO]-	239.092501	161.7
[M+CH3COO]-	253.108151	185.5
[M+Na-2H]-	215.068966	143.5
[M]+	194.09375142	143.3
[M]-	194.09484858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe