CID 5282730

4-dodecensaure

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC/C=C/CCC(=O)O

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8+

InChIKey

GCORITRBZMICMI-CMDGGOBGSA-N

Compound name

(E)-dodec-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2854
Patents: 198.16199 Da
Monoisotopic Mass: 4.2
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]+	199.169266	150.8
[M+Na]+	221.151208	155.5
[M-H]-	197.154714	148.7
[M+NH4]+	216.195813	169.5
[M+K]+	237.125148	153.0
[M+H-H2O]+	181.159250	145.5
[M+HCOO]-	243.160191	171.0
[M+CH3COO]-	257.175841	184.9
[M+Na-2H]-	219.136656	152.9
[M]+	198.16144142	153.2
[M]-	198.16253858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe