CID 9889538

Schembl6694423

Structural Information

Molecular Formula
C23H24ClN3O2S
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=S)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H24ClN3O2S/c1-26-15-20(23(30)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-29-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,30)
InChIKey
RCUKSDXPUNBFDU-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

441.12778 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13506 204.3
[M+Na]+ 464.11700 211.3
[M-H]- 440.12050 211.8
[M+NH4]+ 459.16160 211.4
[M+K]+ 480.09094 204.1
[M+H-H2O]+ 424.12504 194.0
[M+HCOO]- 486.12598 210.1
[M+CH3COO]- 500.14163 211.8
[M+Na-2H]- 462.10245 204.1
[M]+ 441.12723 206.4
[M]- 441.12833 206.4
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