CID 5280275

1-piperazineacetonitrile, 4-benzoyl-.alpha.-(2-quinoxalinylcarbonyl)-2-methyl-., (2r)-

Structural Information

Molecular Formula
C23H21N5O2
SMILES
C[C@@H]1CN(CCN1C(C#N)C(=O)C2=NC3=CC=CC=C3N=C2)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N5O2/c1-16-15-27(23(30)17-7-3-2-4-8-17)11-12-28(16)21(13-24)22(29)20-14-25-18-9-5-6-10-19(18)26-20/h2-10,14,16,21H,11-12,15H2,1H3/t16-,21?/m1/s1
InChIKey
TUQUGOXYHXGCHR-UJONTBEJSA-N
Compound name
2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-oxo-3-quinoxalin-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16953 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17681 195.7
[M+Na]+ 422.15875 201.7
[M-H]- 398.16225 196.3
[M+NH4]+ 417.20335 199.0
[M+K]+ 438.13269 192.8
[M+H-H2O]+ 382.16679 175.9
[M+HCOO]- 444.16773 202.3
[M+CH3COO]- 458.18338 199.9
[M+Na-2H]- 420.14420 195.4
[M]+ 399.16898 186.2
[M]- 399.17008 186.2
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.