CID 13627736

40360-28-9

Structural Information

Molecular Formula

C₈H₃Cl₄N₃

SMILES

C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=N)N=C2N

InChI

InChI=1S/C8H3Cl4N3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11/h(H3,13,14,15)

InChIKey

ZUXXEBDVLVNWTK-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3-iminoisoindol-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 300
Patents: 280.9081 Da
Monoisotopic Mass: 3.0
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]+	281.91538	160.6
[M+Na]+	303.89732	173.5
[M-H]-	279.90082	160.8
[M+NH4]+	298.94192	178.7
[M+K]+	319.87126	166.1
[M+H-H2O]+	263.90536	157.2
[M+HCOO]-	325.90630	164.7
[M+CH3COO]-	339.92195	171.3
[M+Na-2H]-	301.88277	160.6
[M]+	280.90755	161.1
[M]-	280.90865	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe