CID 735845

6815-00-5

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: 223
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]+	181.079386	137.6
[M+Na]+	203.061328	143.6
[M-H]-	179.064834	140.6
[M+NH4]+	198.105933	157.1
[M+K]+	219.035268	139.8
[M+H-H2O]+	163.069370	131.2
[M+HCOO]-	225.070311	157.2
[M+CH3COO]-	239.085961	183.5
[M+Na-2H]-	201.046776	141.0
[M]+	180.07156142	135.7
[M]-	180.07265858	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe