CID 131801589

2145668-85-3

Structural Information

Molecular Formula
C13H12Cl4N3O3
SMILES
CN(C)C(=[N+](C)C)ON1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C13H12Cl4N3O3/c1-18(2)13(19(3)4)23-20-11(21)5-6(12(20)22)8(15)10(17)9(16)7(5)14/h1-4H3/q+1
InChIKey
LPOBJDYPSOUVBB-UHFFFAOYSA-N
Compound name
[dimethylamino-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxymethylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.9633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.97058 184.6
[M+Na]+ 420.95252 194.8
[M-H]- 396.95602 187.9
[M+NH4]+ 415.99712 199.4
[M+K]+ 436.92646 186.2
[M+H-H2O]+ 380.96056 183.8
[M+HCOO]- 442.96150 187.5
[M+CH3COO]- 456.97715 221.1
[M+Na-2H]- 418.93797 182.8
[M]+ 397.96275 190.1
[M]- 397.96385 190.1
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

No patent data available for this compound.