CID 722833

622-52-6

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

CC1=CC=C(C=C1)NC(=S)N

InChI

InChI=1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChIKey

VXLFMCZPFIKKDZ-UHFFFAOYSA-N

Compound name

(4-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 814
Patents: 166.05647 Da
Monoisotopic Mass: 1.1
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	134.0
[M+Na]+	189.04569	144.7
[M+NH4]+	184.09029	143.1
[M+K]+	205.01963	136.8
[M-H]-	165.04919	137.5
[M+Na-2H]-	187.03114	140.4
[M]+	166.05592	136.8
[M]-	166.05702	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe