CID 200380

11-chloroundecanoic acid

Structural Information

Molecular Formula

C₁₁H₂₁ClO₂

SMILES

C(CCCCCCl)CCCCC(=O)O

InChI

InChI=1S/C11H21ClO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)

InChIKey

GVZXFVFTBUYBJD-UHFFFAOYSA-N

Compound name

11-chloroundecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 220.123 Da
Monoisotopic Mass: 4.3
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]+	221.13028	152.6
[M+Na]+	243.11222	158.2
[M-H]-	219.11572	150.6
[M+NH4]+	238.15682	171.3
[M+K]+	259.08616	154.3
[M+H-H2O]+	203.12026	148.4
[M+HCOO]-	265.12120	168.5
[M+CH3COO]-	279.13685	187.3
[M+Na-2H]-	241.09767	154.9
[M]+	220.12245	157.2
[M]-	220.12355	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe