CID 700731

2010-15-3

Structural Information

Molecular Formula
C9H8N2OS
SMILES
C1C(=O)N(C(=S)N1)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
InChIKey
ZZRIQDWDJVLELF-UHFFFAOYSA-N
Compound name
3-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1934
References

126
Patents

192.03574 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04302 139.7
[M+Na]+ 215.02496 149.1
[M-H]- 191.02846 143.0
[M+NH4]+ 210.06956 158.4
[M+K]+ 230.99890 144.4
[M+H-H2O]+ 175.03300 133.1
[M+HCOO]- 237.03394 155.2
[M+CH3COO]- 251.04959 152.3
[M+Na-2H]- 213.01041 140.5
[M]+ 192.03519 137.4
[M]- 192.03629 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe