CID 248540

[2-(methylsulfanyl)ethyl]urea

Structural Information

Molecular Formula

C₄H₁₀N₂OS

SMILES

CSCCNC(=O)N

InChI

InChI=1S/C4H10N2OS/c1-8-3-2-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)

InChIKey

PBNSGRJZNANHFU-UHFFFAOYSA-N

Compound name

2-methylsulfanylethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 134.05139 Da
Monoisotopic Mass: -0.4
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]+	135.058666	126.5
[M+Na]+	157.040608	132.7
[M-H]-	133.044114	126.4
[M+NH4]+	152.085213	147.8
[M+K]+	173.014548	131.5
[M+H-H2O]+	117.048650	120.9
[M+HCOO]-	179.049591	145.9
[M+CH3COO]-	193.065241	175.2
[M+Na-2H]-	155.026056	129.2
[M]+	134.05084142	126.2
[M]-	134.05193858	126.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe