CID 18027

Heptadecan-2-one

Structural Information

Molecular Formula

C₁₇H₃₄O

SMILES

CCCCCCCCCCCCCCCC(=O)C

InChI

InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3

InChIKey

TVTCXPXLRKTHAU-UHFFFAOYSA-N

Compound name

heptadecan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 1003
Patents: 254.26097 Da
Monoisotopic Mass: 7.3
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]+	255.268246	171.3
[M+Na]+	277.250188	174.1
[M-H]-	253.253694	169.7
[M+NH4]+	272.294793	188.6
[M+K]+	293.224128	171.3
[M+H-H2O]+	237.258230	165.0
[M+HCOO]-	299.259171	191.0
[M+CH3COO]-	313.274821	202.4
[M+Na-2H]-	275.235636	171.3
[M]+	254.26042142	176.9
[M]-	254.26151858	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe