CID 101132790

83994-34-7

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC1=CCC(CC1=O)C(C)C(=O)O

InChI

InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)

InChIKey

WBPNIFAWLPCWGX-UHFFFAOYSA-N

Compound name

2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 1.2
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]+	183.10158	138.0
[M+Na]+	205.08352	144.3
[M-H]-	181.08702	140.2
[M+NH4]+	200.12812	157.3
[M+K]+	221.05746	143.1
[M+H-H2O]+	165.09156	133.0
[M+HCOO]-	227.09250	156.9
[M+CH3COO]-	241.10815	180.9
[M+Na-2H]-	203.06897	139.5
[M]+	182.09375	136.0
[M]-	182.09485	136.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.