CID 5463970

Butanedioic acid, dodecenyl-

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O

InChI

InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20)/b12-11+

InChIKey

QDCPNGVVOWVKJG-VAWYXSNFSA-N

Compound name

2-[(E)-dodec-1-enyl]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 20592
Patents: 284.19876 Da
Monoisotopic Mass: 5.1
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]+	285.206036	174.2
[M+Na]+	307.187978	176.5
[M-H]-	283.191484	170.0
[M+NH4]+	302.232583	188.3
[M+K]+	323.161918	173.4
[M+H-H2O]+	267.196020	168.1
[M+HCOO]-	329.196961	190.2
[M+CH3COO]-	343.212611	199.2
[M+Na-2H]-	305.173426	171.2
[M]+	284.19821142	177.0
[M]-	284.19930858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe