CID 3085437

Einecs 274-916-6

Structural Information

Molecular Formula
C8H3Cl4N3O
SMILES
C12=C(NC(=C1C(=C(C(=C2Cl)Cl)Cl)Cl)N=O)N
InChI
InChI=1S/C8H3Cl4N3O/c9-3-1-2(4(10)6(12)5(3)11)8(15-16)14-7(1)13/h14H,13H2
InChIKey
WXZBOVPHFPDVFK-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-3-nitroso-2H-isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

105
Patents

296.903 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.910276 160.9
[M+Na]+ 319.892218 174.7
[M-H]- 295.895724 161.7
[M+NH4]+ 314.936823 178.6
[M+K]+ 335.866158 167.8
[M+H-H2O]+ 279.900260 157.5
[M+HCOO]- 341.901201 166.7
[M+CH3COO]- 355.916851 172.2
[M+Na-2H]- 317.877666 162.1
[M]+ 296.90245142 164.3
[M]- 296.90354858 164.3
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