CID 16073849

Schembl6702706

Structural Information

Molecular Formula
C22H19ClN2O4
SMILES
C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(C=C3)C#CCO)CCO)Cl
InChI
InChI=1S/C22H19ClN2O4/c23-17-6-3-16(4-7-17)13-24-22(29)19-14-25(9-11-27)20-8-5-15(2-1-10-26)12-18(20)21(19)28/h3-8,12,14,26-27H,9-11,13H2,(H,24,29)
InChIKey
MQPUQODQYTZESW-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

410.10333 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11061 200.2
[M+Na]+ 433.09255 210.9
[M-H]- 409.09605 201.2
[M+NH4]+ 428.13715 208.4
[M+K]+ 449.06649 200.7
[M+H-H2O]+ 393.10059 186.2
[M+HCOO]- 455.10153 208.6
[M+CH3COO]- 469.11718 224.4
[M+Na-2H]- 431.07800 200.0
[M]+ 410.10278 197.6
[M]- 410.10388 197.6
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