CID 41521

2,3,3',4,4',5',6-heptachlorodiphenyl ether

Structural Information

Molecular Formula
C12H3Cl7O
SMILES
C1=C(C=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H
InChIKey
YUBXSCDZYOJXNX-UHFFFAOYSA-N
Compound name
1,2,3,5-tetrachloro-4-(3,4,5-trichlorophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.80035 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.80763 184.0
[M+Na]+ 430.78957 192.5
[M-H]- 406.79307 180.3
[M+NH4]+ 425.83417 193.3
[M+K]+ 446.76351 189.2
[M+H-H2O]+ 390.79761 180.5
[M+HCOO]- 452.79855 171.7
[M+CH3COO]- 466.81420 188.7
[M+Na-2H]- 428.77502 178.2
[M]+ 407.79980 180.9
[M]- 407.80090 180.9
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