CID 5908944

Nsc659633

Structural Information

Molecular Formula
C23H17N5O6S
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/C(=O)NC2=S)C4=CC=CC=C4
InChI
InChI=1S/C23H17N5O6S/c1-2-34-22(31)19-17(21(30)27(25-19)15-8-4-3-5-9-15)13-26-18(20(29)24-23(26)35)12-14-7-6-10-16(11-14)28(32)33/h3-13H,2H2,1H3,(H,24,29,35)/b17-13-,18-12+
InChIKey
RVHMCUNGZACILR-OISIGJEPSA-N
Compound name
ethyl (4Z)-4-[[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.08997 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.09725 217.3
[M+Na]+ 514.07919 222.5
[M-H]- 490.08269 225.1
[M+NH4]+ 509.12379 220.9
[M+K]+ 530.05313 211.0
[M+H-H2O]+ 474.08723 212.1
[M+HCOO]- 536.08817 228.5
[M+CH3COO]- 550.10382 225.9
[M+Na-2H]- 512.06464 212.6
[M]+ 491.08942 215.0
[M]- 491.09052 215.0
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.