CID 3045348

Urea, 1-butyl-3-(p-tolylthio)-

Structural Information

Molecular Formula

C₁₂H₁₈N₂OS

SMILES

CCCCNC(=O)NSC1=CC=C(C=C1)C

InChI

InChI=1S/C12H18N2OS/c1-3-4-9-13-12(15)14-16-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

InChIKey

JJXNNIFSJMIJTC-UHFFFAOYSA-N

Compound name

1-butyl-3-(4-methylphenyl)sulfanylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.11398 Da
Monoisotopic Mass: 3.0
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]+	239.121256	154.2
[M+Na]+	261.103198	159.6
[M-H]-	237.106704	157.4
[M+NH4]+	256.147803	171.9
[M+K]+	277.077138	156.0
[M+H-H2O]+	221.111240	147.1
[M+HCOO]-	283.112181	173.7
[M+CH3COO]-	297.127831	195.7
[M+Na-2H]-	259.088646	156.5
[M]+	238.11343142	156.0
[M]-	238.11452858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe