CID 2758729

5,7-dodecadiynedioic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)

InChIKey

SVCWXPPYJQWHRS-UHFFFAOYSA-N

Compound name

dodeca-5,7-diynedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 222.0892 Da
Monoisotopic Mass: 1.3
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]+	223.09648	168.3
[M+Na]+	245.07842	174.3
[M+NH4]+	240.12302	166.8
[M+K]+	261.05236	165.6
[M-H]-	221.08192	154.1
[M+Na-2H]-	243.06387	163.6
[M]+	222.08865	163.6
[M]-	222.08975	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe