CID 3004816

Nsc659832

Structural Information

Molecular Formula
C17H14N4O4S
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2C=CC(=O)NC2=S)C3=CC=CC=C3
InChI
InChI=1S/C17H14N4O4S/c1-2-25-16(24)14-12(10-20-9-8-13(22)18-17(20)26)15(23)21(19-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,22,26)/b12-10-
InChIKey
MKVHBIHYSVZPAI-BENRWUELSA-N
Compound name
ethyl (4Z)-5-oxo-4-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methylidene]-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.07358 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08086 185.6
[M+Na]+ 393.06280 196.2
[M-H]- 369.06630 190.2
[M+NH4]+ 388.10740 194.1
[M+K]+ 409.03674 188.7
[M+H-H2O]+ 353.07084 176.3
[M+HCOO]- 415.07178 198.6
[M+CH3COO]- 429.08743 209.7
[M+Na-2H]- 391.04825 182.9
[M]+ 370.07303 188.2
[M]- 370.07413 188.2
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.