CID 6293976

(e)-4-oxonon-2-enoic acid

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCCCCC(=O)/C=C/C(=O)O

InChI

InChI=1S/C9H14O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b7-6+

InChIKey

QHYBPAALYZNWPK-VOTSOKGWSA-N

Compound name

(E)-4-oxonon-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 170.0943 Da
Monoisotopic Mass: 1.6
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]+	171.10158	138.4
[M+Na]+	193.08352	144.5
[M-H]-	169.08702	137.0
[M+NH4]+	188.12812	158.1
[M+K]+	209.05746	143.1
[M+H-H2O]+	153.09156	133.7
[M+HCOO]-	215.09250	159.1
[M+CH3COO]-	229.10815	177.8
[M+Na-2H]-	191.06897	141.0
[M]+	170.09375	139.8
[M]-	170.09485	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe