CID 454102

12(meimidazol-2yl)laur acid

Structural Information

Molecular Formula

C₁₆H₂₈N₂O₂

SMILES

CN1C=CN=C1CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C16H28N2O2/c1-18-14-13-17-15(18)11-9-7-5-3-2-4-6-8-10-12-16(19)20/h13-14H,2-12H2,1H3,(H,19,20)

InChIKey

XUMGOBZUWXXBQS-UHFFFAOYSA-N

Compound name

12-(1-methylimidazol-2-yl)dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 280.2151 Da
Monoisotopic Mass: 4.3
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]+	281.22238	172.1
[M+Na]+	303.20432	176.8
[M-H]-	279.20782	170.4
[M+NH4]+	298.24892	186.6
[M+K]+	319.17826	173.2
[M+H-H2O]+	263.21236	163.7
[M+HCOO]-	325.21330	190.6
[M+CH3COO]-	339.22895	200.2
[M+Na-2H]-	301.18977	171.8
[M]+	280.21455	176.3
[M]-	280.21565	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe