CID 97996

79-89-0

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC1=C(C(CCC1)(C)C)C=C(C)C(=O)C

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3

InChIKey

NSSHGPBKKVJJMM-UHFFFAOYSA-N

Compound name

3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1052
Patents: 206.16707 Da
Monoisotopic Mass: 3.3
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]+	207.174346	147.5
[M+Na]+	229.156288	153.8
[M-H]-	205.159794	150.9
[M+NH4]+	224.200893	169.0
[M+K]+	245.130228	151.8
[M+H-H2O]+	189.164330	143.1
[M+HCOO]-	251.165271	166.2
[M+CH3COO]-	265.180921	190.3
[M+Na-2H]-	227.141736	148.7
[M]+	206.16652142	146.2
[M]-	206.16761858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe