CID 20601675

Neoundecanoic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)(C)CCCCCCC(=O)O

InChI

InChI=1S/C11H22O2/c1-11(2,3)9-7-5-4-6-8-10(12)13/h4-9H2,1-3H3,(H,12,13)

InChIKey

PCVAKFVNCSPYNN-UHFFFAOYSA-N

Compound name

8,8-dimethylnonanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 455
Patents: 186.16199 Da
Monoisotopic Mass: 4.2
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]+	187.169266	147.3
[M+Na]+	209.151208	152.7
[M-H]-	185.154714	145.7
[M+NH4]+	204.195813	166.8
[M+K]+	225.125148	151.4
[M+H-H2O]+	169.159250	142.9
[M+HCOO]-	231.160191	166.2
[M+CH3COO]-	245.175841	183.1
[M+Na-2H]-	207.136656	150.7
[M]+	186.16144142	149.6
[M]-	186.16253858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe