CID 6365635

4,6,6-trimethylhept-3-en-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

C/C(=C\C(=O)C)/CC(C)(C)C

InChI

InChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3/b8-6+

InChIKey

YQNTTZALAZYHKN-SOFGYWHQSA-N

Compound name

(E)-4,6,6-trimethylhept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.13577 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]+	155.14305	136.2
[M+Na]+	177.12499	142.7
[M-H]-	153.12849	136.6
[M+NH4]+	172.16959	157.8
[M+K]+	193.09893	142.1
[M+H-H2O]+	137.13303	132.4
[M+HCOO]-	199.13397	156.0
[M+CH3COO]-	213.14962	180.1
[M+Na-2H]-	175.11044	139.7
[M]+	154.13522	137.3
[M]-	154.13632	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe