CID 101132790

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

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]+	183.101576	138.0
[M+Na]+	205.083518	144.3
[M-H]-	181.087024	140.2
[M+NH4]+	200.128123	157.3
[M+K]+	221.057458	143.1
[M+H-H2O]+	165.091560	133.0
[M+HCOO]-	227.092501	156.9
[M+CH3COO]-	241.108151	180.9
[M+Na-2H]-	203.068966	139.5
[M]+	182.09375142	136.0
[M]-	182.09484858	136.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.