CID 825369

3955-58-6

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

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

InChI

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

InChIKey

XVNPNGPNQJUMSL-UHFFFAOYSA-N

Compound name

1-ethyl-1-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 164
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	138.5
[M+Na]+	203.06133	148.9
[M+NH4]+	198.10593	147.7
[M+K]+	219.03527	141.1
[M-H]-	179.06483	142.3
[M+Na-2H]-	201.04678	145.2
[M]+	180.07156	141.4
[M]-	180.07266	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe