CID 75093

2158-70-5

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂NO₂

SMILES

CC1=CC(=O)C(=CC1=O)N(CCCl)CCCl

InChI

InChI=1S/C11H13Cl2NO2/c1-8-6-11(16)9(7-10(8)15)14(4-2-12)5-3-13/h6-7H,2-5H2,1H3

InChIKey

ZHVDCYMYIRXUAB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.03235 Da
Monoisotopic Mass: 1.9
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]+	262.03963	153.8
[M+Na]+	284.02157	163.1
[M-H]-	260.02507	158.3
[M+NH4]+	279.06617	172.8
[M+K]+	299.99551	158.6
[M+H-H2O]+	244.02961	149.5
[M+HCOO]-	306.03055	169.0
[M+CH3COO]-	320.04620	200.0
[M+Na-2H]-	282.00702	156.2
[M]+	261.03180	159.2
[M]-	261.03290	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.