CID 5192

Sebacic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

C(CCCCC(=O)O)CCCC(=O)O

InChI

InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

InChIKey

CXMXRPHRNRROMY-UHFFFAOYSA-N

Compound name

decanedioic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 187
References: 106466
Patents: 202.12051 Da
Monoisotopic Mass: 2.1
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]+	203.127786	148.0
[M+Na]+	225.109728	152.7
[M-H]-	201.113234	144.7
[M+NH4]+	220.154333	165.5
[M+K]+	241.083668	151.2
[M+H-H2O]+	185.117770	142.8
[M+HCOO]-	247.118711	166.8
[M+CH3COO]-	261.134361	181.8
[M+Na-2H]-	223.095176	149.4
[M]+	202.11996142	150.0
[M]-	202.12105858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe