CID 90374

3-heptyl-1-phenyl-2-thiohydantoin

Structural Information

Molecular Formula
C16H22N2OS
SMILES
CCCCCCCN1C(=O)CN(C1=S)C2=CC=CC=C2
InChI
InChI=1S/C16H22N2OS/c1-2-3-4-5-9-12-17-15(19)13-18(16(17)20)14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKey
KJGKVKNUHXSXOH-UHFFFAOYSA-N
Compound name
3-heptyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

290.1453 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15258 171.4
[M+Na]+ 313.13452 182.9
[M+NH4]+ 308.17912 178.9
[M+K]+ 329.10846 174.6
[M-H]- 289.13802 173.8
[M+Na-2H]- 311.11997 175.7
[M]+ 290.14475 174.1
[M]- 290.14585 174.1
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

patents stripe