CID 170304

40454-29-3

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CCC(=C)C#CC(C)(CC)O

InChI

InChI=1S/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h11H,3,5-6H2,1-2,4H3

InChIKey

RLTCMUPDENBOCP-UHFFFAOYSA-N

Compound name

3-methyl-6-methylideneoct-4-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.12012 Da
Monoisotopic Mass: 2.8
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]+	153.12740	138.4
[M+Na]+	175.10934	146.8
[M-H]-	151.11284	137.0
[M+NH4]+	170.15394	157.1
[M+K]+	191.08328	144.3
[M+H-H2O]+	135.11738	128.6
[M+HCOO]-	197.11832	152.4
[M+CH3COO]-	211.13397	184.5
[M+Na-2H]-	173.09479	141.7
[M]+	152.11957	133.0
[M]-	152.12067	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe