CID 5138

S-benzylthiourea

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

C1=CC=C(C=C1)CSC(=N)N

InChI

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

InChIKey

GTRLQRHWPXEBLF-UHFFFAOYSA-N

Compound name

benzyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 15
References: 963
Patents: 166.05647 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]+	167.06375	133.2
[M+Na]+	189.04569	139.7
[M-H]-	165.04919	136.4
[M+NH4]+	184.09029	153.3
[M+K]+	205.01963	136.1
[M+H-H2O]+	149.05373	127.0
[M+HCOO]-	211.05467	153.2
[M+CH3COO]-	225.07032	180.5
[M+Na-2H]-	187.03114	137.1
[M]+	166.05592	130.9
[M]-	166.05702	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe