CID 139594397

Ns00001218

Structural Information

Molecular Formula
C13H12Cl6
SMILES
C1CCC2C(C=CC1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C13H12Cl6/c14-9-10(15)12(17)8-6-4-2-1-3-5-7(8)11(9,16)13(12,18)19/h3,5,7-8H,1-2,4,6H2
InChIKey
BPSZNUALJQAYNY-UHFFFAOYSA-N
Compound name
1,10,11,12,13,13-hexachlorotricyclo[8.2.1.02,9]trideca-3,11-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.907 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.914276 203.2
[M+Na]+ 400.896218 208.4
[M-H]- 376.899724 201.6
[M+NH4]+ 395.940823 211.9
[M+K]+ 416.870158 205.2
[M+H-H2O]+ 360.904260 200.2
[M+HCOO]- 422.905201 197.1
[M+CH3COO]- 436.920851 203.2
[M+Na-2H]- 398.881666 196.1
[M]+ 377.90645142 200.2
[M]- 377.90754858 200.2
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.