CID 5352496

Tonghaosu

Structural Information

Molecular Formula
C13H12O2
SMILES
CC#CC#C/C=C/1\C=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/b12-7+
InChIKey
WTRXKCNFPMTAJV-KPKJPENVSA-N
Compound name
(2E)-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]+ 201.09100 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
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.