CID 543595

2-(2-hexylcyclopropyl)acetic acid

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCC1CC1CC(=O)O

InChI

InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)

InChIKey

DSMAUFFXECFFMC-UHFFFAOYSA-N

Compound name

2-(2-hexylcyclopropyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.15361	142.7
[M+Na]+	207.13555	150.5
[M-H]-	183.13905	145.7
[M+NH4]+	202.18015	157.5
[M+K]+	223.10949	147.4
[M+H-H2O]+	167.14359	136.9
[M+HCOO]-	229.14453	163.6
[M+CH3COO]-	243.16018	186.2
[M+Na-2H]-	205.12100	145.7
[M]+	184.14578	147.2
[M]-	184.14688	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe