CID 381109

12-chloro-dodecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₃ClO₂

SMILES

C(CCCCCC(=O)O)CCCCCCl

InChI

InChI=1S/C12H23ClO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

InChIKey

CSQLFBKZQRLUFP-UHFFFAOYSA-N

Compound name

12-chlorododecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 222
Patents: 234.13866 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]+	235.14594	157.2
[M+Na]+	257.12788	162.4
[M-H]-	233.13138	155.0
[M+NH4]+	252.17248	175.4
[M+K]+	273.10182	158.2
[M+H-H2O]+	217.13592	152.8
[M+HCOO]-	279.13686	172.8
[M+CH3COO]-	293.15251	190.3
[M+Na-2H]-	255.11333	158.9
[M]+	234.13811	162.2
[M]-	234.13921	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe