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

11
Patents

408.12408 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.131356 201.8
[M+Na]+ 431.113298 212.4
[M-H]- 407.116804 203.9
[M+NH4]+ 426.157903 210.7
[M+K]+ 447.087238 202.3
[M+H-H2O]+ 391.121340 187.6
[M+HCOO]- 453.122281 210.2
[M+CH3COO]- 467.137931 227.8
[M+Na-2H]- 429.098746 200.3
[M]+ 408.12353142 199.3
[M]- 408.12462858 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