CID 16073823

Schembl6699631

Structural Information

Molecular Formula
C23H21ClN2O3
SMILES
CC(C)N1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H21ClN2O3/c1-15(2)26-14-20(23(29)25-13-17-5-8-18(24)9-6-17)22(28)19-12-16(4-3-11-27)7-10-21(19)26/h5-10,12,14-15,27H,11,13H2,1-2H3,(H,25,29)
InChIKey
IDHQCHRNEOINQX-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1-propan-2-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

408.12408 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13136 201.8
[M+Na]+ 431.11330 212.4
[M-H]- 407.11680 203.9
[M+NH4]+ 426.15790 210.7
[M+K]+ 447.08724 202.3
[M+H-H2O]+ 391.12134 187.6
[M+HCOO]- 453.12228 210.2
[M+CH3COO]- 467.13793 227.8
[M+Na-2H]- 429.09875 200.3
[M]+ 408.12353 199.3
[M]- 408.12463 199.3
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