CID 5724571

Chembl500746

Structural Information

Molecular Formula
C23H14ClN5O
SMILES
C1=CC=C(C=C1)N2C(=C(C(=N2)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)Cl)/C#N)C#N)N
InChI
InChI=1S/C23H14ClN5O/c24-17-6-4-5-15(11-17)21-10-9-19(30-21)12-16(13-25)22-20(14-26)23(27)29(28-22)18-7-2-1-3-8-18/h1-12H,27H2/b16-12+
InChIKey
LUICOKGVEPZELK-FOWTUZBSSA-N
Compound name
5-amino-3-[(Z)-2-[5-(3-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.08868 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09596 205.2
[M+Na]+ 434.07790 216.8
[M-H]- 410.08140 209.2
[M+NH4]+ 429.12250 210.6
[M+K]+ 450.05184 206.5
[M+H-H2O]+ 394.08594 185.4
[M+HCOO]- 456.08688 212.8
[M+CH3COO]- 470.10253 209.1
[M+Na-2H]- 432.06335 200.4
[M]+ 411.08813 198.2
[M]- 411.08923 198.2
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.