CID 735845

2-phenylethylthiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

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

InChI

InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)

InChIKey

OFVGPHQYOCKLLM-UHFFFAOYSA-N

Compound name

2-phenylethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 194
Patents: 180.07211 Da
Monoisotopic Mass: 1.5
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]+	181.07939	138.1
[M+Na]+	203.06133	148.3
[M+NH4]+	198.10593	147.1
[M+K]+	219.03527	140.0
[M-H]-	179.06483	141.5
[M+Na-2H]-	201.04678	144.5
[M]+	180.07156	140.8
[M]-	180.07266	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe