CID 3004781

Nsc659721

Structural Information

Molecular Formula
C19H14N2O3S
SMILES
C1C(=O)NC(=S)N1C=C(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H14N2O3S/c22-16-12-21(19(25)20-16)11-15(17(23)13-7-3-1-4-8-13)18(24)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,22,25)
InChIKey
HKJIQMDMUOPLCF-UHFFFAOYSA-N
Compound name
2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07978 182.1
[M+Na]+ 373.06172 187.8
[M-H]- 349.06522 187.7
[M+NH4]+ 368.10632 193.1
[M+K]+ 389.03566 181.3
[M+H-H2O]+ 333.06976 173.7
[M+HCOO]- 395.07070 193.7
[M+CH3COO]- 409.08635 206.5
[M+Na-2H]- 371.04717 177.9
[M]+ 350.07195 179.7
[M]- 350.07305 179.7
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.