CID 10947

3-methylcyclopentadecanone

Structural Information

Molecular Formula

C₁₆H₃₀O

SMILES

CC1CCCCCCCCCCCCC(=O)C1

InChI

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

InChIKey

ALHUZKCOMYUFRB-UHFFFAOYSA-N

Compound name

3-methylcyclopentadecan-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 113
References: 8940
Patents: 238.22966 Da
Monoisotopic Mass: 6.2
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]+	239.23694	159.3
[M+Na]+	261.21888	159.9
[M-H]-	237.22238	159.5
[M+NH4]+	256.26348	173.5
[M+K]+	277.19282	158.6
[M+H-H2O]+	221.22692	156.2
[M+HCOO]-	283.22786	173.5
[M+CH3COO]-	297.24351	184.9
[M+Na-2H]-	259.20433	158.1
[M]+	238.22911	146.5
[M]-	238.23021	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe