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
7
Annotation Hits

0
References

5654
Patents

407.77704 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.784316 200.7
[M+Na]+ 430.766258 207.6
[M-H]- 406.769764 193.3
[M+NH4]+ 425.810863 215.6
[M+K]+ 446.740198 204.6
[M+H-H2O]+ 390.774300 199.1
[M+HCOO]- 452.775241 181.2
[M+CH3COO]- 466.790891 202.4
[M+Na-2H]- 428.751706 191.9
[M]+ 407.77649142 190.9
[M]- 407.77758858 190.9
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