CID 74946

Phenylenediamine mustard

Structural Information

Molecular Formula

C₁₀H₁₄Cl₂N₂

SMILES

C1=CC(=CC=C1N)N(CCCl)CCCl

InChI

InChI=1S/C10H14Cl2N2/c11-5-7-14(8-6-12)10-3-1-9(13)2-4-10/h1-4H,5-8,13H2

InChIKey

HWAVIYAFGOQVNJ-UHFFFAOYSA-N

Compound name

4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 446
Patents: 232.0534 Da
Monoisotopic Mass: 2.2
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]+	233.06068	150.9
[M+Na]+	255.04262	158.4
[M-H]-	231.04612	154.3
[M+NH4]+	250.08722	170.0
[M+K]+	271.01656	153.5
[M+H-H2O]+	215.05066	145.9
[M+HCOO]-	277.05160	167.2
[M+CH3COO]-	291.06725	196.3
[M+Na-2H]-	253.02807	155.0
[M]+	232.05285	153.3
[M]-	232.05395	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe