CID 49859592

3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CC(=CC=C1)CC(=O)C(=O)O

InChI

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2,(H,11,12)

InChIKey

YFTRWHCSHCKDRJ-UHFFFAOYSA-N

Compound name

3-cyclohexa-1,3-dien-1-yl-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2
Patents: 166.06299 Da
Monoisotopic Mass: 1.1
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]+	167.070266	133.6
[M+Na]+	189.052208	139.5
[M-H]-	165.055714	135.5
[M+NH4]+	184.096813	153.0
[M+K]+	205.026148	138.2
[M+H-H2O]+	149.060250	128.1
[M+HCOO]-	211.061191	154.3
[M+CH3COO]-	225.076841	175.0
[M+Na-2H]-	187.037656	137.9
[M]+	166.06244142	131.8
[M]-	166.06353858	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe