CID 3004339

Nsc646781

Structural Information

Molecular Formula
C12H8F3N3O3S
SMILES
C1=CC(=CC(=C1)NC(=O)C(=O)C2C(=O)NC(=S)N2)C(F)(F)F
InChI
InChI=1S/C12H8F3N3O3S/c13-12(14,15)5-2-1-3-6(4-5)16-10(21)8(19)7-9(20)18-11(22)17-7/h1-4,7H,(H,16,21)(H2,17,18,20,22)
InChIKey
OGOXFBDSAVPZJB-UHFFFAOYSA-N
Compound name
2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.02383 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03111 168.4
[M+Na]+ 354.01305 175.6
[M-H]- 330.01655 166.2
[M+NH4]+ 349.05765 179.9
[M+K]+ 369.98699 169.5
[M+H-H2O]+ 314.02109 159.3
[M+HCOO]- 376.02203 176.3
[M+CH3COO]- 390.03768 201.3
[M+Na-2H]- 351.99850 165.4
[M]+ 331.02328 161.3
[M]- 331.02438 161.3
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.