CID 101098113

Schembl16431303

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

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

InChI

InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)

InChIKey

DKATXZUJCLGWLX-UHFFFAOYSA-N

Compound name

4,11-dimethyldodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 228.20892 Da
Monoisotopic Mass: 5.5
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]+	229.21620	162.1
[M+Na]+	251.19814	165.2
[M-H]-	227.20164	159.8
[M+NH4]+	246.24274	179.5
[M+K]+	267.17208	163.7
[M+H-H2O]+	211.20618	156.6
[M+HCOO]-	273.20712	179.5
[M+CH3COO]-	287.22277	194.2
[M+Na-2H]-	249.18359	160.6
[M]+	228.20837	164.8
[M]-	228.20947	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe