CID 5281

Stearic acid

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

InChIKey

QIQXTHQIDYTFRH-UHFFFAOYSA-N

Compound name

octadecanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 4301
References: 1046561
Patents: 284.27155 Da
Monoisotopic Mass: 7.4
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]+	285.27883	179.4
[M+Na]+	307.26077	181.2
[M-H]-	283.26427	176.0
[M+NH4]+	302.30537	194.6
[M+K]+	323.23471	177.7
[M+H-H2O]+	267.26881	172.8
[M+HCOO]-	329.26975	197.3
[M+CH3COO]-	343.28540	204.5
[M+Na-2H]-	305.24622	178.2
[M]+	284.27100	184.8
[M]-	284.27210	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe