CID 2758213

41542-06-7

Structural Information

Molecular Formula

C₇H₆Cl₂N₂S

SMILES

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

InChI

InChI=1S/C7H6Cl2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)

InChIKey

AHQMVDBEJWQFIR-UHFFFAOYSA-N

Compound name

(2,3-dichlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 219.96288 Da
Monoisotopic Mass: 2.1
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]+	220.97016	141.3
[M+Na]+	242.95210	150.7
[M-H]-	218.95560	144.6
[M+NH4]+	237.99670	161.0
[M+K]+	258.92604	144.3
[M+H-H2O]+	202.96014	137.8
[M+HCOO]-	264.96108	151.9
[M+CH3COO]-	278.97673	188.2
[M+Na-2H]-	240.93755	143.1
[M]+	219.96233	142.3
[M]-	219.96343	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe