CID 16073861

Schembl6700119

Structural Information

Molecular Formula
C22H24ClN3O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN(C)CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H24ClN3O3/c1-25(9-10-27)13-16-5-8-20-18(11-16)21(28)19(14-26(20)2)22(29)24-12-15-3-6-17(23)7-4-15/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,24,29)
InChIKey
KNXRWEIEOIHEDI-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-[[2-hydroxyethyl(methyl)amino]methyl]-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

413.1506 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15788 198.6
[M+Na]+ 436.13982 206.1
[M-H]- 412.14332 204.8
[M+NH4]+ 431.18442 209.2
[M+K]+ 452.11376 200.2
[M+H-H2O]+ 396.14786 189.4
[M+HCOO]- 458.14880 215.0
[M+CH3COO]- 472.16445 231.7
[M+Na-2H]- 434.12527 200.3
[M]+ 413.15005 204.2
[M]- 413.15115 204.2
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