CID 6443648

10-heptadecen-2-one

Structural Information

Molecular Formula

C₁₇H₃₂O

SMILES

CCCCCC/C=C/CCCCCCCC(=O)C

InChI

InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h8-9H,3-7,10-16H2,1-2H3/b9-8+

InChIKey

KZXNFRBVPGNOIW-CMDGGOBGSA-N

Compound name

(E)-heptadec-10-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 39
Patents: 252.24532 Da
Monoisotopic Mass: 6.6
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]+	253.25260	169.8
[M+Na]+	275.23454	172.9
[M-H]-	251.23804	168.2
[M+NH4]+	270.27914	187.1
[M+K]+	291.20848	169.5
[M+H-H2O]+	235.24258	163.6
[M+HCOO]-	297.24352	189.6
[M+CH3COO]-	311.25917	200.8
[M+Na-2H]-	273.21999	169.8
[M]+	252.24477	174.6
[M]-	252.24587	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe