CID 5312889

Traumatin

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

C(CCCCC(=O)O)CCC/C=C/C=O

InChI

InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

InChIKey

INMKWUNQKOWGEZ-VQHVLOKHSA-N

Compound name

(E)-12-oxododec-10-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 183
Patents: 212.14125 Da
Monoisotopic Mass: 3.0
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]+	213.14853	151.9
[M+Na]+	235.13047	156.9
[M-H]-	211.13397	149.8
[M+NH4]+	230.17507	169.9
[M+K]+	251.10441	154.2
[M+H-H2O]+	195.13851	146.5
[M+HCOO]-	257.13945	172.6
[M+CH3COO]-	271.15510	186.0
[M+Na-2H]-	233.11592	154.1
[M]+	212.14070	155.1
[M]-	212.14180	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe