CID 26413

2,6-dichloro-4-thiocyanatoaniline

Structural Information

Molecular Formula

C₇H₄Cl₂N₂S

SMILES

C1=C(C=C(C(=C1Cl)N)Cl)SC#N

InChI

InChI=1S/C7H4Cl2N2S/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2H,11H2

InChIKey

VJUNBEHHFKUMHW-UHFFFAOYSA-N

Compound name

(4-amino-3,5-dichlorophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.94722 Da
Monoisotopic Mass: 3.6
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]+	218.95450	145.5
[M+Na]+	240.93644	158.7
[M-H]-	216.93994	149.5
[M+NH4]+	235.98104	164.2
[M+K]+	256.91038	152.7
[M+H-H2O]+	200.94448	136.2
[M+HCOO]-	262.94542	153.7
[M+CH3COO]-	276.96107	198.0
[M+Na-2H]-	238.92189	147.2
[M]+	217.94667	143.8
[M]-	217.94777	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe