CID 131751993

Safynol

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

C/C=C\C#CC#CC#C/C=C/C(CO)O

InChI

InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+

InChIKey

GVCJUCQUVWZELI-JSQGHLFOSA-N

Compound name

(3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 200.08372 Da
Monoisotopic Mass: 1.6
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]+	201.09100	168.1
[M+Na]+	223.07294	175.7
[M-H]-	199.07644	170.0
[M+NH4]+	218.11754	175.6
[M+K]+	239.04688	171.7
[M+H-H2O]+	183.08098	156.9
[M+HCOO]-	245.08192	170.3
[M+CH3COO]-	259.09757	226.7
[M+Na-2H]-	221.05839	165.6
[M]+	200.08317	159.9
[M]-	200.08427	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.