CID 15767

Pentachloroanisole

Structural Information

Molecular Formula
C7H3Cl5O
SMILES
COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey
BBABSCYTNHOKOG-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

62
References

314
Patents

277.86264 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.869916 149.8
[M+Na]+ 300.851858 161.1
[M-H]- 276.855364 148.8
[M+NH4]+ 295.896463 166.4
[M+K]+ 316.825798 156.1
[M+H-H2O]+ 260.859900 148.3
[M+HCOO]- 322.860841 148.3
[M+CH3COO]- 336.876491 199.8
[M+Na-2H]- 298.837306 149.9
[M]+ 277.86209142 151.6
[M]- 277.86318858 151.6
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