CID 116020

63979-93-1

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂S

SMILES

C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)N)N

InChI

InChI=1S/C12H10Cl2N2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6H,15-16H2

InChIKey

HGRZIWQBOOPHQY-UHFFFAOYSA-N

Compound name

2-(2-amino-5-chlorophenyl)sulfanyl-4-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.99417 Da
Monoisotopic Mass: 3.9
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]+	285.00145	158.3
[M+Na]+	306.98339	169.0
[M-H]-	282.98689	164.3
[M+NH4]+	302.02799	175.6
[M+K]+	322.95733	160.9
[M+H-H2O]+	266.99143	153.6
[M+HCOO]-	328.99237	169.2
[M+CH3COO]-	343.00802	170.4
[M+Na-2H]-	304.96884	159.3
[M]+	283.99362	160.4
[M]-	283.99472	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe