CID 9570872

2,3-butanedione, bis(bis(2-chloroethyl)hydrazone)

Structural Information

Molecular Formula

C₁₂H₂₂Cl₄N₄

SMILES

C/C(=N\N(CCCl)CCCl)/C(=N/N(CCCl)CCCl)/C

InChI

InChI=1S/C12H22Cl4N4/c1-11(17-19(7-3-13)8-4-14)12(2)18-20(9-5-15)10-6-16/h3-10H2,1-2H3/b17-11+,18-12+

InChIKey

UFTHROOBBSJMGT-JYFOCSDGSA-N

Compound name

N-[(E)-[(3E)-3-[bis(2-chloroethyl)hydrazinylidene]butan-2-ylidene]amino]-2-chloro-N-(2-chloroethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.05984 Da
Monoisotopic Mass: 3.4
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]+	363.067116	191.8
[M+Na]+	385.049058	195.4
[M-H]-	361.052564	192.9
[M+NH4]+	380.093663	206.5
[M+K]+	401.022998	191.7
[M+H-H2O]+	345.057100	187.0
[M+HCOO]-	407.058041	199.2
[M+CH3COO]-	421.073691	231.6
[M+Na-2H]-	383.034506	189.1
[M]+	362.05929142	197.4
[M]-	362.06038858	197.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.