CID 117011

9-dodecyn-1-ol

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCC#CCCCCCCCCO

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2,5-12H2,1H3

InChIKey

MIDXCKJJIFQOLT-UHFFFAOYSA-N

Compound name

dodec-9-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 37
Patents: 182.16707 Da
Monoisotopic Mass: 3.9
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]+	183.174346	142.2
[M+Na]+	205.156288	149.6
[M-H]-	181.159794	140.1
[M+NH4]+	200.200893	160.0
[M+K]+	221.130228	146.4
[M+H-H2O]+	165.164330	131.5
[M+HCOO]-	227.165271	157.9
[M+CH3COO]-	241.180921	189.8
[M+Na-2H]-	203.141736	145.7
[M]+	182.16652142	139.3
[M]-	182.16761858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe