CID 5312701

5-oxo-7-decynoic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CCC#CCC(=O)CCCC(=O)O

InChI

InChI=1S/C10H14O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h2,5-8H2,1H3,(H,12,13)

InChIKey

JYHUNGZMKMRIAT-UHFFFAOYSA-N

Compound name

5-oxodec-7-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.0943 Da
Monoisotopic Mass: 0.9
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]+	183.10158	140.8
[M+Na]+	205.08352	148.8
[M-H]-	181.08702	139.0
[M+NH4]+	200.12812	158.0
[M+K]+	221.05746	146.7
[M+H-H2O]+	165.09156	130.1
[M+HCOO]-	227.09250	155.9
[M+CH3COO]-	241.10815	187.7
[M+Na-2H]-	203.06897	142.5
[M]+	182.09375	137.2
[M]-	182.09485	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe