CID 74078

1571-20-6

Structural Information

Molecular Formula

C₂₀H₂₅Cl₄NO₂

SMILES

CCCCCCCCCCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H25Cl4NO2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(26)13-14(20(25)27)16(22)18(24)17(23)15(13)21/h2-12H2,1H3

InChIKey

PVGSRFBCZFJQFT-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-2-dodecylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 451.06393 Da
Monoisotopic Mass: 9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.071206	206.2
[M+Na]+	474.053148	215.9
[M-H]-	450.056654	205.5
[M+NH4]+	469.097753	218.9
[M+K]+	490.027088	207.1
[M+H-H2O]+	434.061190	201.1
[M+HCOO]-	496.062131	204.6
[M+CH3COO]-	510.077781	231.2
[M+Na-2H]-	472.038596	199.6
[M]+	451.06338142	213.7
[M]-	451.06447858	213.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe