CID 2760099

59084-10-5

Structural Information

Molecular Formula

C₈H₁₀N₂S₂

SMILES

CSC1=CC=CC=C1NC(=S)N

InChI

InChI=1S/C8H10N2S2/c1-12-7-5-3-2-4-6(7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChIKey

SFMWWKUSCXABIB-UHFFFAOYSA-N

Compound name

(2-methylsulfanylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 198.02853 Da
Monoisotopic Mass: 1.6
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]+	199.03581	137.8
[M+Na]+	221.01775	145.0
[M-H]-	197.02125	140.7
[M+NH4]+	216.06235	156.9
[M+K]+	236.99169	139.6
[M+H-H2O]+	181.02579	131.5
[M+HCOO]-	243.02673	151.6
[M+CH3COO]-	257.04238	186.4
[M+Na-2H]-	219.00320	139.1
[M]+	198.02798	136.6
[M]-	198.02908	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe