CID 7070

3,3'-dichlorobenzidine

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂

SMILES

C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N

InChI

InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

InChIKey

HUWXDEQWWKGHRV-UHFFFAOYSA-N

Compound name

4-(4-amino-3-chlorophenyl)-2-chloroaniline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 94
References: 8949
Patents: 252.02211 Da
Monoisotopic Mass: 3.5
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]+	253.02939	154.3
[M+Na]+	275.01133	165.1
[M-H]-	251.01483	160.1
[M+NH4]+	270.05593	172.3
[M+K]+	290.98527	157.7
[M+H-H2O]+	235.01937	149.2
[M+HCOO]-	297.02031	170.4
[M+CH3COO]-	311.03596	166.9
[M+Na-2H]-	272.99678	157.7
[M]+	252.02156	154.5
[M]-	252.02266	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe