CID 5340906

Chembl484749

Structural Information

Molecular Formula
C23H14N6O3
SMILES
C1=CC=C(C=C1)N2C(=C(C(=N2)/C(=C/C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])/C#N)C#N)N
InChI
InChI=1S/C23H14N6O3/c24-13-15(22-19(14-25)23(26)28(27-22)16-6-2-1-3-7-16)12-17-10-11-21(32-17)18-8-4-5-9-20(18)29(30)31/h1-12H,26H2/b15-12+
InChIKey
ROMNURDJRFJDRK-NTCAYCPXSA-N
Compound name
5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.11273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12001 212.8
[M+Na]+ 445.10195 221.0
[M-H]- 421.10545 216.4
[M+NH4]+ 440.14655 215.9
[M+K]+ 461.07589 210.2
[M+H-H2O]+ 405.10999 195.0
[M+HCOO]- 467.11093 223.1
[M+CH3COO]- 481.12658 239.4
[M+Na-2H]- 443.08740 209.2
[M]+ 422.11218 202.6
[M]- 422.11328 202.6
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.