CID 94742

29124-55-8

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂S₂

SMILES

C1=CC(=C(C=C1Cl)N)SSC2=C(C=C(C=C2)Cl)N

InChI

InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2

InChIKey

XMIKJNSWZZMXKK-UHFFFAOYSA-N

Compound name

2-[(2-amino-4-chlorophenyl)disulfanyl]-5-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 331
Patents: 315.96625 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]+	316.97353	160.9
[M+Na]+	338.95547	171.1
[M-H]-	314.95897	166.5
[M+NH4]+	334.00007	177.0
[M+K]+	354.92941	161.8
[M+H-H2O]+	298.96351	156.5
[M+HCOO]-	360.96445	166.2
[M+CH3COO]-	374.98010	171.9
[M+Na-2H]-	336.94092	160.5
[M]+	315.96570	163.5
[M]-	315.96680	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe