CID 5370103

Alpha-methylionol

Structural Information

Molecular Formula

C₁₄H₂₄O

SMILES

CC1=CCCC(C1/C=C(\C)/C(C)O)(C)C

InChI

InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,12-13,15H,6,8H2,1-5H3/b11-9+

InChIKey

LDDHQAGSKKNKSB-PKNBQFBNSA-N

Compound name

(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9
Patents: 208.18271 Da
Monoisotopic Mass: 3.6
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]+	209.189986	150.4
[M+Na]+	231.171928	155.9
[M-H]-	207.175434	152.3
[M+NH4]+	226.216533	171.1
[M+K]+	247.145868	153.6
[M+H-H2O]+	191.179970	146.1
[M+HCOO]-	253.180911	167.4
[M+CH3COO]-	267.196561	188.6
[M+Na-2H]-	229.157376	151.0
[M]+	208.18216142	147.9
[M]-	208.18325858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe