CID 2726672

Schembl14323799

Structural Information

Molecular Formula
C8H10N4OS
SMILES
C1C(=O)N(C(=S)N1)CCC2=CN=CN2
InChI
InChI=1S/C8H10N4OS/c13-7-4-10-8(14)12(7)2-1-6-3-9-5-11-6/h3,5H,1-2,4H2,(H,9,11)(H,10,14)
InChIKey
SSHDDIHPSDMDRB-UHFFFAOYSA-N
Compound name
3-[2-(1H-imidazol-5-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

210.05753 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.064806 146.6
[M+Na]+ 233.046748 156.0
[M-H]- 209.050254 146.3
[M+NH4]+ 228.091353 163.0
[M+K]+ 249.020688 151.4
[M+H-H2O]+ 193.054790 139.3
[M+HCOO]- 255.055731 159.3
[M+CH3COO]- 269.071381 157.7
[M+Na-2H]- 231.032196 144.3
[M]+ 210.05698142 144.1
[M]- 210.05807858 144.1
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