CID 39167

Isopredioxin

Structural Information

Molecular Formula
C12HCl9O2
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)O
InChI
InChI=1S/C12HCl9O2/c13-1-2(14)6(18)11(7(19)3(1)15)23-12-8(20)4(16)5(17)10(22)9(12)21/h22H
InChIKey
GFTSIDLUOSZZIW-UHFFFAOYSA-N
Compound name
2,3,4,6-tetrachloro-5-(2,3,4,5,6-pentachlorophenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.71732 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.72460 204.4
[M+Na]+ 514.70654 209.3
[M-H]- 490.71004 195.1
[M+NH4]+ 509.75114 207.9
[M+K]+ 530.68048 210.0
[M+H-H2O]+ 474.71458 201.3
[M+HCOO]- 536.71552 183.4
[M+CH3COO]- 550.73117 203.7
[M+Na-2H]- 512.69199 192.5
[M]+ 491.71677 194.4
[M]- 491.71787 194.4
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

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