CID 3034117

1519-71-7

Structural Information

Molecular Formula

C₉H₁₂N₄S₂

SMILES

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

InChI

InChI=1S/C9H12N4S2/c1-5-2-3-6(12-8(10)14)4-7(5)13-9(11)15/h2-4H,1H3,(H3,10,12,14)(H3,11,13,15)

InChIKey

FETGFQLLOXSXER-UHFFFAOYSA-N

Compound name

[3-(carbamothioylamino)-4-methylphenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 240.05034 Da
Monoisotopic Mass: 0.5
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]+	241.05762	149.5
[M+Na]+	263.03956	156.2
[M+NH4]+	258.08416	156.8
[M+K]+	279.01350	148.6
[M-H]-	239.04306	152.7
[M+Na-2H]-	261.02501	153.3
[M]+	240.04979	151.8
[M]-	240.05089	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe