CID 5291130

Chembl520188

Structural Information

Molecular Formula
C17H10N6O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=C(\C#N)/C3=C(C(=NN3)N)C#N
InChI
InChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)/b11-7+
InChIKey
WDLQTOOHRAJTSJ-YRNVUSSQSA-N
Compound name
3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

346.08145 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08873 194.9
[M+Na]+ 369.07067 203.0
[M-H]- 345.07417 196.8
[M+NH4]+ 364.11527 200.0
[M+K]+ 385.04461 194.4
[M+H-H2O]+ 329.07871 178.2
[M+HCOO]- 391.07965 205.3
[M+CH3COO]- 405.09530 228.4
[M+Na-2H]- 367.05612 192.7
[M]+ 346.08090 184.0
[M]- 346.08200 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.