CID 114908

1,2,3,6,7-pentachloronaphthalene

Structural Information

Molecular Formula
C10H3Cl5
SMILES
C1=C2C=C(C(=C(C2=CC(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H3Cl5/c11-6-1-4-2-8(13)10(15)9(14)5(4)3-7(6)12/h1-3H
InChIKey
MKCASBPTHPJCDC-UHFFFAOYSA-N
Compound name
1,2,3,6,7-pentachloronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

297.86774 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.875016 156.3
[M+Na]+ 320.856958 168.1
[M-H]- 296.860464 155.7
[M+NH4]+ 315.901563 173.1
[M+K]+ 336.830898 161.8
[M+H-H2O]+ 280.865000 154.0
[M+HCOO]- 342.865941 153.6
[M+CH3COO]- 356.881591 166.2
[M+Na-2H]- 318.842406 157.6
[M]+ 297.86719142 157.5
[M]- 297.86828858 157.5
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