CID 106042

1h-isoindole-1,3(2h)-dione, 4,5,6,7-tetrachloro-2-heptyl-

Structural Information

Molecular Formula
C15H15Cl4NO2
SMILES
CCCCCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C15H15Cl4NO2/c1-2-3-4-5-6-7-20-14(21)8-9(15(20)22)11(17)13(19)12(18)10(8)16/h2-7H2,1H3
InChIKey
CUOUGOZXZOFWRN-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-2-heptylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

380.9857 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99298 184.5
[M+Na]+ 403.97492 196.3
[M-H]- 379.97842 184.6
[M+NH4]+ 399.01952 199.9
[M+K]+ 419.94886 188.6
[M+H-H2O]+ 363.98296 180.5
[M+HCOO]- 425.98390 184.5
[M+CH3COO]- 439.99955 217.9
[M+Na-2H]- 401.96037 180.4
[M]+ 380.98515 190.4
[M]- 380.98625 190.4
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