CID 161911

Pentachlorophenyl propyl ether

Structural Information

Molecular Formula
C9H7Cl5O
SMILES
CCCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2-3H2,1H3
InChIKey
GJMNJUGLIPUBHJ-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-propoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.89395 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.90123 158.3
[M+Na]+ 328.88317 168.9
[M-H]- 304.88667 157.1
[M+NH4]+ 323.92777 173.9
[M+K]+ 344.85711 163.4
[M+H-H2O]+ 288.89121 156.4
[M+HCOO]- 350.89215 156.2
[M+CH3COO]- 364.90780 205.0
[M+Na-2H]- 326.86862 157.4
[M]+ 305.89340 160.8
[M]- 305.89450 160.8
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

No patent data available for this compound.