CID 3032361

Albutoin

Structural Information

Molecular Formula
C10H16N2OS
SMILES
CC(C)CC1C(=O)N(C(=S)N1)CC=C
InChI
InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)
InChIKey
RATGSRSDPNECNO-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

1714
Patents

212.09833 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10561 149.0
[M+Na]+ 235.08755 157.1
[M-H]- 211.09105 148.7
[M+NH4]+ 230.13215 167.3
[M+K]+ 251.06149 152.9
[M+H-H2O]+ 195.09559 143.1
[M+HCOO]- 257.09653 161.4
[M+CH3COO]- 271.11218 185.4
[M+Na-2H]- 233.07300 145.2
[M]+ 212.09778 148.4
[M]- 212.09888 148.4
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.