CID 6454955

64740-38-1

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,9-10H,4-7H2,1-2H3,(H,12,13)

InChIKey

NQUREYWIIIRLGK-UHFFFAOYSA-N

Compound name

3-(4-methylcyclohex-3-en-1-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 182.13068 Da
Monoisotopic Mass: 2.4
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]+	183.13796	142.2
[M+Na]+	205.11990	147.0
[M-H]-	181.12340	143.9
[M+NH4]+	200.16450	161.4
[M+K]+	221.09384	145.6
[M+H-H2O]+	165.12794	136.9
[M+HCOO]-	227.12888	160.4
[M+CH3COO]-	241.14453	181.5
[M+Na-2H]-	203.10535	143.7
[M]+	182.13013	139.4
[M]-	182.13123	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe