CID 547856

2-pentacosanone

Structural Information

Molecular Formula

C₂₅H₅₀O

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)C

InChI

InChI=1S/C25H50O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26/h3-24H2,1-2H3

InChIKey

CDTIEPBCRWXMBD-UHFFFAOYSA-N

Compound name

pentacosan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 366.38617 Da
Monoisotopic Mass: 11.7
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]+	367.39345	207.0
[M+Na]+	389.37539	206.4
[M-H]-	365.37889	203.7
[M+NH4]+	384.41999	219.7
[M+K]+	405.34933	201.5
[M+H-H2O]+	349.38343	199.1
[M+HCOO]-	411.38437	223.9
[M+CH3COO]-	425.40002	226.1
[M+Na-2H]-	387.36084	202.7
[M]+	366.38562	215.7
[M]-	366.38672	215.7

Literature stripe

literature stripe

Patent stripe

patents stripe