CID 4374065

7-oxododec-11-enoic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

C=CCCCC(=O)CCCCCC(=O)O

InChI

InChI=1S/C12H20O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h2H,1,3-10H2,(H,14,15)

InChIKey

CDSFEDLMFNBDBT-UHFFFAOYSA-N

Compound name

7-oxododec-11-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 212.14125 Da
Monoisotopic Mass: 2.0
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]+	213.148526	152.1
[M+Na]+	235.130468	156.8
[M-H]-	211.133974	150.0
[M+NH4]+	230.175073	170.0
[M+K]+	251.104408	154.6
[M+H-H2O]+	195.138510	146.8
[M+HCOO]-	257.139451	171.8
[M+CH3COO]-	271.155101	187.5
[M+Na-2H]-	233.115916	153.0
[M]+	212.14070142	154.7
[M]-	212.14179858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe