CID 3020120

1-(4-(methylsulfonyl)phenyl)thiourea

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S₂

SMILES

CS(=O)(=O)C1=CC=C(C=C1)NC(=S)N

InChI

InChI=1S/C8H10N2O2S2/c1-14(11,12)7-4-2-6(3-5-7)10-8(9)13/h2-5H,1H3,(H3,9,10,13)

InChIKey

GZVDZCUMARHBQV-UHFFFAOYSA-N

Compound name

(4-methylsulfonylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 230.01837 Da
Monoisotopic Mass: 0.6
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]+	231.025646	146.8
[M+Na]+	253.007588	154.2
[M-H]-	229.011094	149.6
[M+NH4]+	248.052193	164.2
[M+K]+	268.981528	148.9
[M+H-H2O]+	213.015630	140.5
[M+HCOO]-	275.016571	159.8
[M+CH3COO]-	289.032221	189.2
[M+Na-2H]-	250.993036	149.0
[M]+	230.01782142	146.3
[M]-	230.01891858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe