CID 9271

Isobenzan

Structural Information

Molecular Formula
C9H4Cl8O
SMILES
C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H
InChIKey
LRWHHSXTGZSMSN-UHFFFAOYSA-N
Compound name
1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

5098
Patents

407.77704 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.78432 187.6
[M+Na]+ 430.76626 195.7
[M+NH4]+ 425.81086 195.0
[M+K]+ 446.74020 188.5
[M-H]- 406.76976 185.9
[M+Na-2H]- 428.75171 188.0
[M]+ 407.77649 189.7
[M]- 407.77759 189.7
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