CID 115575774

3,3-dimethyl-1-[2-(methylsulfanyl)ethyl]urea

Structural Information

Molecular Formula

C₆H₁₄N₂OS

SMILES

CN(C)C(=O)NCCSC

InChI

InChI=1S/C6H14N2OS/c1-8(2)6(9)7-4-5-10-3/h4-5H2,1-3H3,(H,7,9)

InChIKey

LQJOKQONAIXYDY-UHFFFAOYSA-N

Compound name

1,1-dimethyl-3-(2-methylsulfanylethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.08269 Da
Monoisotopic Mass: 0.2
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]+	163.089966	135.9
[M+Na]+	185.071908	141.5
[M-H]-	161.075414	137.6
[M+NH4]+	180.116513	157.2
[M+K]+	201.045848	141.6
[M+H-H2O]+	145.079950	129.8
[M+HCOO]-	207.080891	155.8
[M+CH3COO]-	221.096541	184.7
[M+Na-2H]-	183.057356	138.0
[M]+	162.08214142	138.6
[M]-	162.08323858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe