CID 7245305

2,6-dichlorobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula

C₈H₇Cl₂N₃S

SMILES

C1=CC(=C(C(=C1)Cl)/C=N/NC(=S)N)Cl

InChI

InChI=1S/C8H7Cl2N3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+

InChIKey

JWTQZQFPOKSWPZ-UUILKARUSA-N

Compound name

[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 246.97377 Da
Monoisotopic Mass: 2.5
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]+	247.98105	150.5
[M+Na]+	269.96299	159.3
[M-H]-	245.96649	154.9
[M+NH4]+	265.00759	169.4
[M+K]+	285.93693	152.9
[M+H-H2O]+	229.97103	146.1
[M+HCOO]-	291.97197	163.3
[M+CH3COO]-	305.98762	197.1
[M+Na-2H]-	267.94844	152.4
[M]+	246.97322	152.2
[M]-	246.97432	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe