CID 2731043

2212-17-1

Structural Information

Molecular Formula

C₉H₁₁ClN₂S

SMILES

CN(C)C(=S)NC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H11ClN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

InChIKey

FWGDAHLBEXSAPT-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1,1-dimethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 11
Patents: 214.03314 Da
Monoisotopic Mass: 1.7
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]+	215.04042	145.5
[M+Na]+	237.02236	157.3
[M+NH4]+	232.06696	155.0
[M+K]+	252.99630	148.5
[M-H]-	213.02586	149.4
[M+Na-2H]-	235.00781	152.3
[M]+	214.03259	149.0
[M]-	214.03369	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe