CID 115640894

1-methyl-3-[3-(methylsulfanyl)propyl]urea

Structural Information

Molecular Formula
C6H14N2OS
SMILES
CNC(=O)NCCCSC
InChI
InChI=1S/C6H14N2OS/c1-7-6(9)8-4-3-5-10-2/h3-5H2,1-2H3,(H2,7,8,9)
InChIKey
OSJKQCHTYPJFSO-UHFFFAOYSA-N
Compound name
1-methyl-3-(3-methylsulfanylpropyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.08269 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08997 135.3
[M+Na]+ 185.07191 140.8
[M-H]- 161.07541 135.5
[M+NH4]+ 180.11651 155.9
[M+K]+ 201.04585 139.4
[M+H-H2O]+ 145.07995 129.4
[M+HCOO]- 207.08089 154.7
[M+CH3COO]- 221.09654 181.2
[M+Na-2H]- 183.05736 138.1
[M]+ 162.08214 136.7
[M]- 162.08324 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.