CID 90030

23205-90-5

Structural Information

Molecular Formula

C₁₀H₁₂Cl₂N₂O₂

SMILES

C1=C(C(=O)C=C(C1=O)NCCCl)NCCCl

InChI

InChI=1S/C10H12Cl2N2O2/c11-1-3-13-7-5-10(16)8(6-9(7)15)14-4-2-12/h5-6,13-14H,1-4H2

InChIKey

ILTIYUJVMJJAQT-UHFFFAOYSA-N

Compound name

2,5-bis(2-chloroethylamino)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.0276 Da
Monoisotopic Mass: 1.5
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]+	263.034876	155.0
[M+Na]+	285.016818	163.6
[M-H]-	261.020324	158.0
[M+NH4]+	280.061423	172.8
[M+K]+	300.990758	157.9
[M+H-H2O]+	245.024860	150.6
[M+HCOO]-	307.025801	170.9
[M+CH3COO]-	321.041451	198.7
[M+Na-2H]-	283.002266	158.7
[M]+	262.02705142	158.0
[M]-	262.02814858	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.