CID 737375

Benzylthiourea

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

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

InChI

InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

InChIKey

UCGFRIAOVLXVKL-UHFFFAOYSA-N

Compound name

benzylthiourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 1280
Patents: 166.05647 Da
Monoisotopic Mass: 1.3
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]+	167.063746	133.2
[M+Na]+	189.045688	139.7
[M-H]-	165.049194	136.4
[M+NH4]+	184.090293	153.3
[M+K]+	205.019628	136.1
[M+H-H2O]+	149.053730	127.0
[M+HCOO]-	211.054671	153.2
[M+CH3COO]-	225.070321	180.5
[M+Na-2H]-	187.031136	137.1
[M]+	166.05592142	130.9
[M]-	166.05701858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe