CID 5280287

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[(6-methoxy-2-quinolinyl)iminomethyl]-2-methyl-

Structural Information

Molecular Formula
C25H25N5O2
SMILES
CC1CN(CCN1C(C#N)C(=N)C2=NC3=C(C=C2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H25N5O2/c1-17-16-29(25(31)18-6-4-3-5-7-18)12-13-30(17)23(15-26)24(27)22-10-8-19-14-20(32-2)9-11-21(19)28-22/h3-11,14,17,23,27H,12-13,16H2,1-2H3
InChIKey
UGCMERUTDMIRHS-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-imino-3-(6-methoxyquinolin-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.20084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20812 205.9
[M+Na]+ 450.19006 211.3
[M-H]- 426.19356 208.0
[M+NH4]+ 445.23466 209.6
[M+K]+ 466.16400 202.5
[M+H-H2O]+ 410.19810 186.8
[M+HCOO]- 472.19904 214.2
[M+CH3COO]- 486.21469 209.9
[M+Na-2H]- 448.17551 204.5
[M]+ 427.20029 196.5
[M]- 427.20139 196.5
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.