CID 161875

2-dodecylcyclobutanone

Structural Information

Molecular Formula

C₁₆H₃₀O

SMILES

CCCCCCCCCCCCC1CCC1=O

InChI

InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

InChIKey

VVKRFZDUZMLMQM-UHFFFAOYSA-N

Compound name

2-dodecylcyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 38
References: 16
Patents: 238.22966 Da
Monoisotopic Mass: 6.4
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]+	239.23694	161.3
[M+Na]+	261.21888	164.1
[M-H]-	237.22238	163.3
[M+NH4]+	256.26348	172.9
[M+K]+	277.19282	164.1
[M+H-H2O]+	221.22692	150.2
[M+HCOO]-	283.22786	180.6
[M+CH3COO]-	297.24351	200.5
[M+Na-2H]-	259.20433	162.3
[M]+	238.22911	173.1
[M]-	238.23021	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe