CID 383049

Nsc671057

Structural Information

Molecular Formula

C₁₁H₂₁ClO₃

SMILES

C(CCCCCl)CCCOCCC(=O)O

InChI

InChI=1S/C11H21ClO3/c12-8-5-3-1-2-4-6-9-15-10-7-11(13)14/h1-10H2,(H,13,14)

InChIKey

DPXHIHBOYQNSNY-UHFFFAOYSA-N

Compound name

3-(8-chlorooctoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.11792 Da
Monoisotopic Mass: 2.7
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]+	237.12520	155.1
[M+Na]+	259.10714	160.6
[M-H]-	235.11064	153.0
[M+NH4]+	254.15174	173.1
[M+K]+	275.08108	157.2
[M+H-H2O]+	219.11518	150.6
[M+HCOO]-	281.11612	171.2
[M+CH3COO]-	295.13177	189.2
[M+Na-2H]-	257.09259	157.4
[M]+	236.11737	161.2
[M]-	236.11847	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.