CID 3005228

Nsc684383

Structural Information

Molecular Formula
C12H14N2OS
SMILES
CCC(C1C(=O)NC(=S)N1)C2=CC=CC=C2
InChI
InChI=1S/C12H14N2OS/c1-2-9(8-6-4-3-5-7-8)10-11(15)14-12(16)13-10/h3-7,9-10H,2H2,1H3,(H2,13,14,15,16)
InChIKey
HMQRFVHGTRYMMC-UHFFFAOYSA-N
Compound name
5-(1-phenylpropyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08269 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.089966 153.2
[M+Na]+ 257.071908 160.5
[M-H]- 233.075414 154.7
[M+NH4]+ 252.116513 169.4
[M+K]+ 273.045848 154.7
[M+H-H2O]+ 217.079950 146.5
[M+HCOO]- 279.080891 165.2
[M+CH3COO]- 293.096541 184.1
[M+Na-2H]- 255.057356 151.2
[M]+ 234.08214142 149.6
[M]- 234.08323858 149.6
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.