CID 84616

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

Structural Information

Molecular Formula
C14H13Cl4NO2
SMILES
CCCCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H13Cl4NO2/c1-2-3-4-5-6-19-13(20)7-8(14(19)21)10(16)12(18)11(17)9(7)15/h2-6H2,1H3
InChIKey
PVYDPFXQCMGQTK-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-2-hexylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

366.97003 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.97731 180.1
[M+Na]+ 389.95925 192.3
[M-H]- 365.96275 180.4
[M+NH4]+ 385.00385 196.0
[M+K]+ 405.93319 184.8
[M+H-H2O]+ 349.96729 176.3
[M+HCOO]- 411.96823 180.4
[M+CH3COO]- 425.98388 215.2
[M+Na-2H]- 387.94470 176.5
[M]+ 366.96948 185.7
[M]- 366.97058 185.7
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

patents stripe