CID 511134

[5-(4-allyl-3-oxo-quinoxalin-2-yl)-2-phenyl-pyrazol-3-yl]methyl acetate

Structural Information

Molecular Formula
C23H20N4O3
SMILES
CC(=O)OCC1=CC(=NN1C2=CC=CC=C2)C3=NC4=CC=CC=C4N(C3=O)CC=C
InChI
InChI=1S/C23H20N4O3/c1-3-13-26-21-12-8-7-11-19(21)24-22(23(26)29)20-14-18(15-30-16(2)28)27(25-20)17-9-5-4-6-10-17/h3-12,14H,1,13,15H2,2H3
InChIKey
HWMHNGKRYOIERU-UHFFFAOYSA-N
Compound name
[5-(3-oxo-4-prop-2-enylquinoxalin-2-yl)-2-phenylpyrazol-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.15353 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16081 198.3
[M+Na]+ 423.14275 208.8
[M-H]- 399.14625 204.7
[M+NH4]+ 418.18735 206.2
[M+K]+ 439.11669 201.2
[M+H-H2O]+ 383.15079 186.1
[M+HCOO]- 445.15173 217.0
[M+CH3COO]- 459.16738 207.7
[M+Na-2H]- 421.12820 199.9
[M]+ 400.15298 203.6
[M]- 400.15408 203.6
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.