CID 3692902

1-[3-(1h-imidazol-1-yl)propyl]-3-methylthiourea

Structural Information

Molecular Formula

C₈H₁₄N₄S

SMILES

CNC(=S)NCCCN1C=CN=C1

InChI

InChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13)

InChIKey

IKGBJMGGNGHTRK-UHFFFAOYSA-N

Compound name

1-(3-imidazol-1-ylpropyl)-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 198.09392 Da
Monoisotopic Mass: 0.0
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]+	199.10120	144.1
[M+Na]+	221.08314	152.3
[M+NH4]+	216.12774	151.3
[M+K]+	237.05708	146.7
[M-H]-	197.08664	145.1
[M+Na-2H]-	219.06859	148.3
[M]+	198.09337	145.6
[M]-	198.09447	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe