CID 151135

5-decynedioic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C(CC#CCCCC(=O)O)CC(=O)O

InChI

InChI=1S/C10H14O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-8H2,(H,11,12)(H,13,14)

InChIKey

MYYSSKJPRXUJHE-UHFFFAOYSA-N

Compound name

dec-5-ynedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 198.0892 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]+	199.09648	144.5
[M+Na]+	221.07842	152.0
[M-H]-	197.08192	141.4
[M+NH4]+	216.12302	160.4
[M+K]+	237.05236	149.6
[M+H-H2O]+	181.08646	133.7
[M+HCOO]-	243.08740	158.4
[M+CH3COO]-	257.10305	187.2
[M+Na-2H]-	219.06387	145.7
[M]+	198.08865	140.4
[M]-	198.08975	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.