CID 85870

15564-30-4

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1CCCCC1(C#C)O

InChI

InChI=1S/C9H14O/c1-3-9(10)7-5-4-6-8(9)2/h1,8,10H,4-7H2,2H3

InChIKey

PMCQAVDMFZFUEH-UHFFFAOYSA-N

Compound name

1-ethynyl-2-methylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 138.10446 Da
Monoisotopic Mass: 1.7
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]+	139.111736	130.1
[M+Na]+	161.093678	139.3
[M-H]-	137.097184	131.4
[M+NH4]+	156.138283	150.9
[M+K]+	177.067618	135.0
[M+H-H2O]+	121.101720	120.4
[M+HCOO]-	183.102661	144.2
[M+CH3COO]-	197.118311	180.1
[M+Na-2H]-	159.079126	134.9
[M]+	138.10391142	120.8
[M]-	138.10500858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe