CID 2725262

(1-phenylethyl)thiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

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

InChI

InChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)

InChIKey

XTFIWYQHNZIYCQ-UHFFFAOYSA-N

Compound name

1-phenylethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 33
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	138.5
[M+Na]+	203.06133	144.1
[M-H]-	179.06483	141.5
[M+NH4]+	198.10593	157.9
[M+K]+	219.03527	140.9
[M+H-H2O]+	163.06937	132.1
[M+HCOO]-	225.07031	157.0
[M+CH3COO]-	239.08596	184.4
[M+Na-2H]-	201.04678	140.7
[M]+	180.07156	135.9
[M]-	180.07266	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe