CID 22314189

16815-48-8

Structural Information

Molecular Formula

C₁₂H₂₁NO

SMILES

CCN(CCO)C1(CCCCC1)C#C

InChI

InChI=1S/C12H21NO/c1-3-12(8-6-5-7-9-12)13(4-2)10-11-14/h1,14H,4-11H2,2H3

InChIKey

ZVLBPZHDZJSVCD-UHFFFAOYSA-N

Compound name

2-[ethyl-(1-ethynylcyclohexyl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 195.16231 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]+	196.169586	146.8
[M+Na]+	218.151528	153.2
[M-H]-	194.155034	148.2
[M+NH4]+	213.196133	165.4
[M+K]+	234.125468	149.4
[M+H-H2O]+	178.159570	135.6
[M+HCOO]-	240.160511	161.1
[M+CH3COO]-	254.176161	194.6
[M+Na-2H]-	216.136976	150.0
[M]+	195.16176142	138.4
[M]-	195.16285858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe