CID 1051892

769143-60-4

Structural Information

Molecular Formula
C24H17N5O4
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)[N+](=O)[O-])/C=C(\C#N)/C(=O)NCC4=CC=CO4
InChI
InChI=1S/C24H17N5O4/c25-14-18(24(30)26-15-22-10-5-11-33-22)12-19-16-28(20-7-2-1-3-8-20)27-23(19)17-6-4-9-21(13-17)29(31)32/h1-13,16H,15H2,(H,26,30)/b18-12+
InChIKey
JEKBYYVSNHOKJB-LDADJPATSA-N
Compound name
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.12805 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13533 213.9
[M+Na]+ 462.11727 219.8
[M-H]- 438.12077 221.1
[M+NH4]+ 457.16187 218.2
[M+K]+ 478.09121 209.2
[M+H-H2O]+ 422.12531 199.0
[M+HCOO]- 484.12625 231.9
[M+CH3COO]- 498.14190 230.3
[M+Na-2H]- 460.10272 213.7
[M]+ 439.12750 207.8
[M]- 439.12860 207.8
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.