CID 101281

Phenol, pentachloro-, p-chlorobenzoate

Structural Information

Molecular Formula
C13H4Cl6O2
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C13H4Cl6O2/c14-6-3-1-5(2-4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
InChIKey
SMGVQZFGGUDSBZ-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.83426 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.84154 177.6
[M+Na]+ 424.82348 187.3
[M-H]- 400.82698 176.9
[M+NH4]+ 419.86808 188.6
[M+K]+ 440.79742 182.7
[M+H-H2O]+ 384.83152 174.4
[M+HCOO]- 446.83246 170.0
[M+CH3COO]- 460.84811 219.1
[M+Na-2H]- 422.80893 173.7
[M]+ 401.83371 178.3
[M]- 401.83481 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe