CID 103031

2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene

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
3
Annotation Hits

3
References

84
Patents

200.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 152.6
[M+Na]+ 223.072938 164.5
[M-H]- 199.076444 156.0
[M+NH4]+ 218.117543 167.2
[M+K]+ 239.046878 156.8
[M+H-H2O]+ 183.080980 138.7
[M+HCOO]- 245.081921 160.9
[M+CH3COO]- 259.097571 160.6
[M+Na-2H]- 221.058386 154.0
[M]+ 200.08317142 143.8
[M]- 200.08426858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.