CID 4050358

Octachloro-1,3,5-cycloheptatriene

Structural Information

Molecular Formula
C7Cl8
SMILES
C1(=C(C(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7Cl8/c8-1-2(9)4(11)6(13)7(14,15)5(12)3(1)10
InChIKey
YUWBWGNRIUFWCC-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6,7,7-octachlorocyclohepta-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.75082 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.75810 175.2
[M+Na]+ 386.74004 184.2
[M-H]- 362.74354 167.2
[M+NH4]+ 381.78464 185.0
[M+K]+ 402.71398 185.5
[M+H-H2O]+ 346.74808 170.4
[M+HCOO]- 408.74902 160.4
[M+CH3COO]- 422.76467 178.5
[M+Na-2H]- 384.72549 169.3
[M]+ 363.75027 163.5
[M]- 363.75137 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe