CID 67849609

3,4-methylenedodecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCCCC1CC1CC(=O)O

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-11-9-12(11)10-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)

InChIKey

NZJKQTZCWFZUOY-UHFFFAOYSA-N

Compound name

2-(2-octylcyclopropyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.17763 Da
Monoisotopic Mass: 4.9
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]+	213.18491	151.2
[M+Na]+	235.16685	158.1
[M-H]-	211.17035	153.8
[M+NH4]+	230.21145	164.9
[M+K]+	251.14079	154.5
[M+H-H2O]+	195.17489	145.0
[M+HCOO]-	257.17583	171.4
[M+CH3COO]-	271.19148	192.0
[M+Na-2H]-	233.15230	153.1
[M]+	212.17708	156.3
[M]-	212.17818	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.