CID 84937

15482-83-4

Structural Information

Molecular Formula

C₁₀H₁₀Cl₃NO₂

SMILES

C1=C(C(=O)C=C(C1=O)Cl)N(CCCl)CCCl

InChI

InChI=1S/C10H10Cl3NO2/c11-1-3-14(4-2-12)8-6-9(15)7(13)5-10(8)16/h5-6H,1-4H2

InChIKey

MSHUKKIAVAFRSS-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)amino]-5-chlorocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.97772 Da
Monoisotopic Mass: 2.4
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]+	281.98500	155.8
[M+Na]+	303.96694	165.4
[M-H]-	279.97044	159.1
[M+NH4]+	299.01154	173.8
[M+K]+	319.94088	160.1
[M+H-H2O]+	263.97498	152.3
[M+HCOO]-	325.97592	165.8
[M+CH3COO]-	339.99157	202.1
[M+Na-2H]-	301.95239	157.6
[M]+	280.97717	160.8
[M]-	280.97827	160.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.