CID 3574958

2-(benzyloxy)-decachloro-octahydro-1,3,4-metheno-2h-cyclobuta(cd)pentalen-2-ol

Structural Information

Molecular Formula
C17H8Cl10O2
SMILES
C1=CC=C(C=C1)COC2(C3(C4(C5(C2(C6(C3(C4(C(C56Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)O
InChI
InChI=1S/C17H8Cl10O2/c18-8-9(19)13(23)11(21)10(20,12(8,22)16(13,26)27)14(8,24)17(28,15(9,11)25)29-6-7-4-2-1-3-5-7/h1-5,28H,6H2
InChIKey
AWXDAOKALVZBRD-UHFFFAOYSA-N
Compound name
1,2,3,4,6,7,8,9,10,10-decachloro-5-phenylmethoxypentacyclo[5.3.0.02,6.03,9.04,8]decan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.74097 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.74825 198.3
[M+Na]+ 616.73019 204.6
[M-H]- 592.73369 192.3
[M+NH4]+ 611.77479 207.4
[M+K]+ 632.70413 200.2
[M+H-H2O]+ 576.73823 196.2
[M+HCOO]- 638.73917 180.6
[M+CH3COO]- 652.75482 197.2
[M+Na-2H]- 614.71564 193.4
[M]+ 593.74042 199.2
[M]- 593.74152 199.2
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.