CID 1051890

769143-62-6

Structural Information

Molecular Formula
C24H17BrN4O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)/C=C(\C#N)/C(=O)NCC4=CC=CO4
InChI
InChI=1S/C24H17BrN4O2/c25-20-10-8-17(9-11-20)23-19(16-29(28-23)21-5-2-1-3-6-21)13-18(14-26)24(30)27-15-22-7-4-12-31-22/h1-13,16H,15H2,(H,27,30)/b18-13+
InChIKey
NZWZVAATCGUKLN-QGOAFFKASA-N
Compound name
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.0535 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.06078 209.6
[M+Na]+ 495.04272 221.0
[M-H]- 471.04622 217.9
[M+NH4]+ 490.08732 218.1
[M+K]+ 511.01666 206.5
[M+H-H2O]+ 455.05076 198.1
[M+HCOO]- 517.05170 227.4
[M+CH3COO]- 531.06735 218.0
[M+Na-2H]- 493.02817 208.4
[M]+ 472.05295 222.2
[M]- 472.05405 222.2
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.