CID 80036

2,7-dimethylocta-3,5-diyne-2,7-diol

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC(C)(C#CC#CC(C)(C)O)O

InChI

InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3

InChIKey

CKVWIEREOYIKNC-UHFFFAOYSA-N

Compound name

2,7-dimethylocta-3,5-diyne-2,7-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 483
Patents: 166.09938 Da
Monoisotopic Mass: 0.5
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]+	167.106656	157.3
[M+Na]+	189.088598	166.2
[M-H]-	165.092104	157.0
[M+NH4]+	184.133203	170.3
[M+K]+	205.062538	163.8
[M+H-H2O]+	149.096640	145.2
[M+HCOO]-	211.097581	163.3
[M+CH3COO]-	225.113231	203.2
[M+Na-2H]-	187.074046	158.7
[M]+	166.09883142	148.6
[M]-	166.09992858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe