CID 77431

Einecs 223-299-1

Structural Information

Molecular Formula

C₁₃H₁₂Cl₂N₂

SMILES

C1=CC(=C(C(=C1)Cl)N)CC2=CC(=C(C=C2)N)Cl

InChI

InChI=1S/C13H12Cl2N2/c14-10-3-1-2-9(13(10)17)6-8-4-5-12(16)11(15)7-8/h1-5,7H,6,16-17H2

InChIKey

OWESKDKDULSMLC-UHFFFAOYSA-N

Compound name

2-[(4-amino-3-chlorophenyl)methyl]-6-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 266.03775 Da
Monoisotopic Mass: 3.7
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]+	267.045026	158.9
[M+Na]+	289.026968	169.2
[M-H]-	265.030474	164.5
[M+NH4]+	284.071573	176.3
[M+K]+	305.000908	161.6
[M+H-H2O]+	249.035010	153.6
[M+HCOO]-	311.035951	174.6
[M+CH3COO]-	325.051601	171.1
[M+Na-2H]-	287.012416	161.7
[M]+	266.03720142	159.4
[M]-	266.03829858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe