CID 16073875

Schembl6672743

Structural Information

Molecular Formula
C25H24ClN3O3
SMILES
C#CCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H24ClN3O3/c1-2-9-29-17-22(25(31)27-15-18-3-6-20(26)7-4-18)24(30)21-14-19(5-8-23(21)29)16-28-10-12-32-13-11-28/h1,3-8,14,17H,9-13,15-16H2,(H,27,31)
InChIKey
YKEJMTOXIIAUNP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-prop-2-ynylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

449.1506 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15788 208.7
[M+Na]+ 472.13982 217.6
[M-H]- 448.14332 212.0
[M+NH4]+ 467.18442 213.1
[M+K]+ 488.11376 207.3
[M+H-H2O]+ 432.14786 191.0
[M+HCOO]- 494.14880 213.4
[M+CH3COO]- 508.16445 213.7
[M+Na-2H]- 470.12527 207.6
[M]+ 449.15005 203.5
[M]- 449.15115 203.5
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

patents stripe