CID 4986950

2-chloro-2-decylmalonic acid

Structural Information

Molecular Formula

C₁₃H₂₃ClO₄

SMILES

CCCCCCCCCCC(C(=O)O)(C(=O)O)Cl

InChI

InChI=1S/C13H23ClO4/c1-2-3-4-5-6-7-8-9-10-13(14,11(15)16)12(17)18/h2-10H2,1H3,(H,15,16)(H,17,18)

InChIKey

UXRMAGVIGKUBFL-UHFFFAOYSA-N

Compound name

2-chloro-2-decylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.12848 Da
Monoisotopic Mass: 5.1
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]+	279.13576	165.3
[M+Na]+	301.11770	170.0
[M-H]-	277.12120	162.0
[M+NH4]+	296.16230	180.8
[M+K]+	317.09164	166.1
[M+H-H2O]+	261.12574	161.4
[M+HCOO]-	323.12668	177.3
[M+CH3COO]-	337.14233	194.9
[M+Na-2H]-	299.10315	165.8
[M]+	278.12793	170.0
[M]-	278.12903	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe