CID 4476947

3-oxo-pentadecanoic acid

Structural Information

Molecular Formula

C₁₅H₂₈O₃

SMILES

CCCCCCCCCCCCC(=O)CC(=O)O

InChI

InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)

InChIKey

CJTNJZWHYGHVCD-UHFFFAOYSA-N

Compound name

3-oxopentadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 256.20386 Da
Monoisotopic Mass: 5.3
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]+	257.21114	167.6
[M+Na]+	279.19308	170.7
[M-H]-	255.19658	164.9
[M+NH4]+	274.23768	183.7
[M+K]+	295.16702	168.3
[M+H-H2O]+	239.20112	161.5
[M+HCOO]-	301.20206	186.0
[M+CH3COO]-	315.21771	197.4
[M+Na-2H]-	277.17853	166.8
[M]+	256.20331	172.0
[M]-	256.20441	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe