CID 139597016

Ns00040981

Structural Information

Molecular Formula
C12H6Cl4O2
SMILES
C1=CC2=C(C=C1Cl)Cl(C3=C(O2)C=CC(=C3Cl)Cl)O
InChI
InChI=1S/C12H6Cl4O2/c13-6-1-3-9-8(5-6)16(17)12-10(18-9)4-2-7(14)11(12)15/h1-5,17H
InChIKey
RZPONWCINKBQNQ-UHFFFAOYSA-N
Compound name
3,4,7-trichloro-5-hydroxybenzo[b][1,4]benzochloroxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9122 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.919476 None
[M+Na]+ 344.901418 None
[M-H]- 320.904924 None
[M+NH4]+ 339.946023 None
[M+K]+ 360.875358 None
[M+H-H2O]+ 304.909460 None
[M+HCOO]- 366.910401 None
[M+CH3COO]- 380.926051 None
[M+Na-2H]- 342.886866 None
[M]+ 321.91165142 None
[M]- 321.91274858 None
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

No patent data available for this compound.