CID 6382696

Chembl3623267

Structural Information

Molecular Formula
C10H7N3O3S
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)NC(=S)N2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O3S/c14-9-8(11-10(17)12-9)5-6-1-3-7(4-2-6)13(15)16/h1-5H,(H2,11,12,14,17)/b8-5+
InChIKey
BVELKCKHIGDJDW-VMPITWQZSA-N
Compound name
(5E)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

249.02081 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02809 152.5
[M+Na]+ 272.01003 159.8
[M-H]- 248.01353 154.5
[M+NH4]+ 267.05463 167.0
[M+K]+ 287.98397 149.5
[M+H-H2O]+ 232.01807 150.2
[M+HCOO]- 294.01901 167.2
[M+CH3COO]- 308.03466 177.7
[M+Na-2H]- 269.99548 154.2
[M]+ 249.02026 146.2
[M]- 249.02136 146.2
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