CID 5458645

Bohlmann k4087

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CC#CC#C/C=C/1\C=CC2(O1)CCCCO2

InChI

InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8+

InChIKey

RNEORCMLRJNFGE-MDWZMJQESA-N

Compound name

(2E)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 214.09938 Da
Monoisotopic Mass: 2.9
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]+	215.106656	154.2
[M+Na]+	237.088598	165.3
[M-H]-	213.092104	157.6
[M+NH4]+	232.133203	167.4
[M+K]+	253.062538	157.6
[M+H-H2O]+	197.096640	140.1
[M+HCOO]-	259.097581	161.1
[M+CH3COO]-	273.113231	161.7
[M+Na-2H]-	235.074046	156.3
[M]+	214.09883142	144.3
[M]-	214.09992858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe