CID 115600273

3,3-dimethyl-1-(thian-4-yl)urea

Structural Information

Molecular Formula
C8H16N2OS
SMILES
CN(C)C(=O)NC1CCSCC1
InChI
InChI=1S/C8H16N2OS/c1-10(2)8(11)9-7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKey
VKSHDBVDOKHHBB-UHFFFAOYSA-N
Compound name
1,1-dimethyl-3-(thian-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.09833 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.10561 141.5
[M+Na]+ 211.08755 144.8
[M-H]- 187.09105 145.5
[M+NH4]+ 206.13215 161.4
[M+K]+ 227.06149 144.4
[M+H-H2O]+ 171.09559 134.9
[M+HCOO]- 233.09653 158.4
[M+CH3COO]- 247.11218 187.1
[M+Na-2H]- 209.07300 143.0
[M]+ 188.09778 138.6
[M]- 188.09888 138.6
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.