CID 103031

16863-61-9

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

CC#CC#CC=C1C=CC2(O1)CCCO2

InChI

InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3

InChIKey

WTRXKCNFPMTAJV-UHFFFAOYSA-N

Compound name

2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 49
Patents: 200.08372 Da
Monoisotopic Mass: 2.5
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]+	201.09100	152.6
[M+Na]+	223.07294	164.5
[M-H]-	199.07644	156.0
[M+NH4]+	218.11754	167.2
[M+K]+	239.04688	156.8
[M+H-H2O]+	183.08098	138.7
[M+HCOO]-	245.08192	160.9
[M+CH3COO]-	259.09757	160.6
[M+Na-2H]-	221.05839	154.0
[M]+	200.08317	143.8
[M]-	200.08427	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe