CID 690639

64038-65-9

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

C1=CC=C(C=C1)CCN2C=CNC2=S

InChI

InChI=1S/C11H12N2S/c14-11-12-7-9-13(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,12,14)

InChIKey

XBZXYFCIMSXPKA-UHFFFAOYSA-N

Compound name

3-(2-phenylethyl)-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 4
Patents: 204.07211 Da
Monoisotopic Mass: 1.9
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]+	205.079386	142.7
[M+Na]+	227.061328	152.4
[M-H]-	203.064834	146.1
[M+NH4]+	222.105933	161.1
[M+K]+	243.035268	146.9
[M+H-H2O]+	187.069370	135.6
[M+HCOO]-	249.070311	160.1
[M+CH3COO]-	263.085961	155.5
[M+Na-2H]-	225.046776	145.2
[M]+	204.07156142	142.9
[M]-	204.07265858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe