CID 3004784

Nsc659724

Structural Information

Molecular Formula
C16H14N4O4S
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2CC(=O)NC2=S)C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O4S/c1-2-24-15(23)13-11(8-19-9-12(21)17-16(19)25)14(22)20(18-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,21,25)/b11-8-
InChIKey
KOMIIJXHUFBEEB-FLIBITNWSA-N
Compound name
ethyl (4Z)-5-oxo-4-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.07358 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08086 184.1
[M+Na]+ 381.06280 193.1
[M-H]- 357.06630 188.6
[M+NH4]+ 376.10740 195.0
[M+K]+ 397.03674 187.3
[M+H-H2O]+ 341.07084 176.1
[M+HCOO]- 403.07178 195.7
[M+CH3COO]- 417.08743 207.3
[M+Na-2H]- 379.04825 177.4
[M]+ 358.07303 184.9
[M]- 358.07413 184.9
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.