CID 174812

Butoxypentachlorobenzene

Structural Information

Molecular Formula
C10H9Cl5O
SMILES
CCCCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H9Cl5O/c1-2-3-4-16-10-8(14)6(12)5(11)7(13)9(10)15/h2-4H2,1H3
InChIKey
WZEKHHYDVVXEED-UHFFFAOYSA-N
Compound name
1-butoxy-2,3,4,5,6-pentachlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

319.9096 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.91688 162.5
[M+Na]+ 342.89882 172.8
[M-H]- 318.90232 161.2
[M+NH4]+ 337.94342 177.7
[M+K]+ 358.87276 167.1
[M+H-H2O]+ 302.90686 160.4
[M+HCOO]- 364.90780 160.2
[M+CH3COO]- 378.92345 207.5
[M+Na-2H]- 340.88427 161.1
[M]+ 319.90905 165.3
[M]- 319.91015 165.3
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