CID 495351

Nsc650876

Structural Information

Molecular Formula

C₁₇H₃₀O

SMILES

CCCCCC#COC1CC(CCC1C(C)C)C

InChI

InChI=1S/C17H30O/c1-5-6-7-8-9-12-18-17-13-15(4)10-11-16(17)14(2)3/h14-17H,5-8,10-11,13H2,1-4H3

InChIKey

WNHSZEDZLLRHMD-UHFFFAOYSA-N

Compound name

2-hept-1-ynoxy-4-methyl-1-propan-2-ylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.22966 Da
Monoisotopic Mass: 6.8
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]+	251.236936	160.1
[M+Na]+	273.218878	166.3
[M-H]-	249.222384	161.3
[M+NH4]+	268.263483	176.0
[M+K]+	289.192818	161.8
[M+H-H2O]+	233.226920	148.4
[M+HCOO]-	295.227861	172.2
[M+CH3COO]-	309.243511	205.0
[M+Na-2H]-	271.204326	158.8
[M]+	250.22911142	154.4
[M]-	250.23020858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.