CID 12420321

2,6,6-trimethyl-1-[1-hydroxy-3-butenyl]-1-cyclohexene

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

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

InChI

InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,11,14H,1,6-9H2,2-4H3

InChIKey

MFPWQOYFKZHQKE-UHFFFAOYSA-N

Compound name

1-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 194.16707 Da
Monoisotopic Mass: 3.1
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]+	195.174346	145.9
[M+Na]+	217.156288	152.0
[M-H]-	193.159794	147.9
[M+NH4]+	212.200893	167.2
[M+K]+	233.130228	149.4
[M+H-H2O]+	177.164330	141.6
[M+HCOO]-	239.165271	164.2
[M+CH3COO]-	253.180921	185.3
[M+Na-2H]-	215.141736	148.2
[M]+	194.16652142	143.7
[M]-	194.16761858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe