CID 16073904

Schembl6694213

Structural Information

Molecular Formula
C22H19ClN2O3
SMILES
CN1C=C(C(=O)C2=CC=CC(=C21)C#CCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H19ClN2O3/c1-25-14-19(22(28)24-13-15-8-10-17(23)11-9-15)21(27)18-7-4-6-16(20(18)25)5-2-3-12-26/h4,6-11,14,26H,3,12-13H2,1H3,(H,24,28)
InChIKey
MAFYNDAIUOPXHE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

394.10843 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11571 197.6
[M+Na]+ 417.09765 209.0
[M-H]- 393.10115 199.8
[M+NH4]+ 412.14225 207.1
[M+K]+ 433.07159 198.5
[M+H-H2O]+ 377.10569 183.3
[M+HCOO]- 439.10663 207.1
[M+CH3COO]- 453.12228 224.4
[M+Na-2H]- 415.08310 197.6
[M]+ 394.10788 195.3
[M]- 394.10898 195.3
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