CID 90374

24147-50-0

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

59
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 169.4
[M+Na]+ 313.13452 177.0
[M-H]- 289.13802 173.2
[M+NH4]+ 308.17912 185.2
[M+K]+ 329.10846 171.5
[M+H-H2O]+ 273.14256 161.4
[M+HCOO]- 335.14350 184.1
[M+CH3COO]- 349.15915 201.4
[M+Na-2H]- 311.11997 166.6
[M]+ 290.14475 171.8
[M]- 290.14585 171.8
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