CID 102862

Einecs 220-119-3

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CC(=CCC(CC=C)C(=O)C)C

InChI

InChI=1S/C11H18O/c1-5-6-11(10(4)12)8-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

InChIKey

KRYSMAVDGZCJFJ-UHFFFAOYSA-N

Compound name

6-methyl-3-prop-2-enylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 166.13577 Da
Monoisotopic Mass: 3.0
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]+	167.14305	140.5
[M+Na]+	189.12499	146.0
[M-H]-	165.12849	140.4
[M+NH4]+	184.16959	161.2
[M+K]+	205.09893	144.6
[M+H-H2O]+	149.13303	135.8
[M+HCOO]-	211.13397	160.6
[M+CH3COO]-	225.14962	183.4
[M+Na-2H]-	187.11044	141.4
[M]+	166.13522	141.1
[M]-	166.13632	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe