CID 10898970

212953-10-1

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

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

InChI

InChI=1S/C9H18O2/c1-5-7(6-8(10)11)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)

InChIKey

HDHGJGWAJFTSJW-UHFFFAOYSA-N

Compound name

3-ethyl-4,4-dimethylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 158.13068 Da
Monoisotopic Mass: 2.8
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]+	159.13796	137.5
[M+Na]+	181.11990	143.6
[M-H]-	157.12340	136.5
[M+NH4]+	176.16450	158.1
[M+K]+	197.09384	143.3
[M+H-H2O]+	141.12794	133.7
[M+HCOO]-	203.12888	156.1
[M+CH3COO]-	217.14453	177.9
[M+Na-2H]-	179.10535	140.8
[M]+	158.13013	138.4
[M]-	158.13123	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe