CID 5312605

5,8,11-dodecatriynoic acid

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C#CCC#CCC#CCCCC(=O)O

InChI

InChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3,6,9-11H2,(H,13,14)

InChIKey

SGEFOJVMNSQUFC-UHFFFAOYSA-N

Compound name

dodeca-5,8,11-triynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.08372 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]+	189.09100	163.0
[M+Na]+	211.07294	170.8
[M-H]-	187.07644	165.3
[M+NH4]+	206.11754	170.9
[M+K]+	227.04688	167.3
[M+H-H2O]+	171.08098	151.7
[M+HCOO]-	233.08192	165.8
[M+CH3COO]-	247.09757	227.4
[M+Na-2H]-	209.05839	161.2
[M]+	188.08317	155.7
[M]-	188.08427	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe