CID 3893

Lauric acid

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

InChIKey

POULHZVOKOAJMA-UHFFFAOYSA-N

Compound name

dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 1911
References: 180638
Patents: 200.17763 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]+	201.184906	152.2
[M+Na]+	223.166848	156.6
[M-H]-	199.170354	150.0
[M+NH4]+	218.211453	170.9
[M+K]+	239.140788	154.6
[M+H-H2O]+	183.174890	146.8
[M+HCOO]-	245.175831	172.2
[M+CH3COO]-	259.191481	186.5
[M+Na-2H]-	221.152296	154.3
[M]+	200.17708142	155.4
[M]-	200.17817858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe