CID 3084846

7-dodecyn-1-ol

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCC#CCCCCCCO

InChI

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

InChIKey

DDZLOWWIULHETM-UHFFFAOYSA-N

Compound name

dodec-7-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
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]+	183.17435	142.2
[M+Na]+	205.15629	149.6
[M-H]-	181.15979	140.1
[M+NH4]+	200.20089	160.0
[M+K]+	221.13023	146.4
[M+H-H2O]+	165.16433	131.5
[M+HCOO]-	227.16527	157.9
[M+CH3COO]-	241.18092	189.8
[M+Na-2H]-	203.14174	145.7
[M]+	182.16652	139.3
[M]-	182.16762	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe