CID 136574

2-heptyl-malonic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCCCCCCC(C(=O)O)C(=O)O

InChI

InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)

InChIKey

YSFZWUJOBANROZ-UHFFFAOYSA-N

Compound name

2-heptylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2567
Patents: 202.12051 Da
Monoisotopic Mass: 2.6
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]+	203.127786	148.2
[M+Na]+	225.109728	152.7
[M-H]-	201.113234	145.0
[M+NH4]+	220.154333	165.6
[M+K]+	241.083668	151.7
[M+H-H2O]+	185.117770	143.1
[M+HCOO]-	247.118711	166.0
[M+CH3COO]-	261.134361	182.8
[M+Na-2H]-	223.095176	148.3
[M]+	202.11996142	149.6
[M]-	202.12105858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe