CID 3589

Heptachlor

Structural Information

Molecular Formula
C10H5Cl7
SMILES
C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
InChIKey
FRCCEHPWNOQAEU-UHFFFAOYSA-N
Compound name
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

716
References

22532
Patents

369.8211 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.828376 192.3
[M+Na]+ 392.810318 202.0
[M-H]- 368.813824 187.1
[M+NH4]+ 387.854923 212.0
[M+K]+ 408.784258 195.7
[M+H-H2O]+ 352.818360 190.5
[M+HCOO]- 414.819301 178.6
[M+CH3COO]- 428.834951 196.8
[M+Na-2H]- 390.795766 185.8
[M]+ 369.82055142 186.0
[M]- 369.82164858 186.0
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