CID 15172911

141345-08-6

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

C#CCCC1CCCCC1

InChI

InChI=1S/C10H16/c1-2-3-7-10-8-5-4-6-9-10/h1,10H,3-9H2

InChIKey

BDGRISORDYVXCC-UHFFFAOYSA-N

Compound name

but-3-ynylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 136.1252 Da
Monoisotopic Mass: 4.1
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]+	137.13248	129.8
[M+Na]+	159.11442	137.1
[M-H]-	135.11792	131.3
[M+NH4]+	154.15902	149.1
[M+K]+	175.08836	133.2
[M+H-H2O]+	119.12246	118.7
[M+HCOO]-	181.12340	144.6
[M+CH3COO]-	195.13905	182.9
[M+Na-2H]-	157.09987	134.2
[M]+	136.12465	120.5
[M]-	136.12575	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe