CID 106040

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

Structural Information

Molecular Formula
C16H17Cl4NO2
SMILES
CCCCCCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C16H17Cl4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3
InChIKey
JLDDLKBDGUOXJC-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-2-octylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

395.00134 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.00862 188.9
[M+Na]+ 417.99056 200.2
[M-H]- 393.99406 188.8
[M+NH4]+ 413.03516 203.8
[M+K]+ 433.96450 192.3
[M+H-H2O]+ 377.99860 184.7
[M+HCOO]- 439.99954 188.6
[M+CH3COO]- 454.01519 220.6
[M+Na-2H]- 415.97601 184.3
[M]+ 395.00079 195.1
[M]- 395.00189 195.1
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