CID 5816275

(4e)-2,2,5,6,6-pentamethylhept-4-en-3-one

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

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

InChI

InChI=1S/C12H22O/c1-9(11(2,3)4)8-10(13)12(5,6)7/h8H,1-7H3/b9-8+

InChIKey

JDSKGLJSYUSELX-CMDGGOBGSA-N

Compound name

(E)-2,2,5,6,6-pentamethylhept-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 182.16707 Da
Monoisotopic Mass: 4.1
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]+	183.174346	143.3
[M+Na]+	205.156288	149.5
[M-H]-	181.159794	143.7
[M+NH4]+	200.200893	164.0
[M+K]+	221.130228	148.9
[M+H-H2O]+	165.164330	139.9
[M+HCOO]-	227.165271	160.9
[M+CH3COO]-	241.180921	185.8
[M+Na-2H]-	203.141736	146.7
[M]+	182.16652142	144.6
[M]-	182.16761858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe