CID 816768

4714-69-6

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CN(C)C1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)

InChIKey

VBQDGXAMTXINAS-UHFFFAOYSA-N

Compound name

4-(dimethylamino)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 39
Patents: 180.07211 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]+	181.07939	138.6
[M+Na]+	203.06133	149.3
[M+NH4]+	198.10593	147.7
[M+K]+	219.03527	141.7
[M-H]-	179.06483	142.4
[M+Na-2H]-	201.04678	145.0
[M]+	180.07156	141.5
[M]-	180.07266	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe