CID 5312381

Lauroleic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-

InChIKey

FKLSONDBCYHMOQ-ARJAWSKDSA-N

Compound name

(Z)-dodec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 185
Patents: 198.16199 Da
Monoisotopic Mass: 4.0
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]+	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