CID 95338

2-heptylundecanol

Structural Information

Molecular Formula

C₁₈H₃₈O

SMILES

CCCCCCCCCC(CCCCCCC)CO

InChI

InChI=1S/C18H38O/c1-3-5-7-9-10-12-14-16-18(17-19)15-13-11-8-6-4-2/h18-19H,3-17H2,1-2H3

InChIKey

YEGNTQBFSQBGJT-UHFFFAOYSA-N

Compound name

2-heptylundecan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1423
Patents: 270.29227 Da
Monoisotopic Mass: 8.1
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]+	271.29955	178.1
[M+Na]+	293.28149	179.6
[M-H]-	269.28499	174.7
[M+NH4]+	288.32609	194.0
[M+K]+	309.25543	176.3
[M+H-H2O]+	253.28953	171.6
[M+HCOO]-	315.29047	195.6
[M+CH3COO]-	329.30612	203.5
[M+Na-2H]-	291.26694	176.8
[M]+	270.29172	182.8
[M]-	270.29282	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe