CID 75124212

1alpha,2,4beta,5,6,7beta,8,8-octachloro-3aalpha,4,7,7aalpha-tetrahydro-4,7-methanoindene

Structural Information

Molecular Formula
C10H4Cl8
SMILES
C1=C([C@@H]([C@@H]2[C@H]1[C@@]3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H4Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h1-2,4-5H/t2-,4-,5-,8-,9?/m0/s1
InChIKey
MXWWQTOZVNNERA-FPLZKDNJSA-N
Compound name
(1S,2S,5R,6S)-1,4,5,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.78214 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.78942 203.6
[M+Na]+ 426.77136 211.4
[M-H]- 402.77486 196.0
[M+NH4]+ 421.81596 219.6
[M+K]+ 442.74530 206.8
[M+H-H2O]+ 386.77940 201.4
[M+HCOO]- 448.78034 185.5
[M+CH3COO]- 462.79599 205.4
[M+Na-2H]- 424.75681 194.2
[M]+ 403.78159 193.8
[M]- 403.78269 193.8
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.