CID 16073891

Schembl6698327

Structural Information

Molecular Formula
C24H26ClN3O5S
SMILES
CS(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H26ClN3O5S/c1-34(31,32)16-28-15-21(24(30)26-13-17-2-5-19(25)6-3-17)23(29)20-12-18(4-7-22(20)28)14-27-8-10-33-11-9-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H,26,30)
InChIKey
UUMPYEPWAOHCED-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-(methylsulfonylmethyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

503.12817 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.13545 216.6
[M+Na]+ 526.11739 222.8
[M-H]- 502.12089 224.3
[M+NH4]+ 521.16199 220.7
[M+K]+ 542.09133 217.4
[M+H-H2O]+ 486.12543 206.3
[M+HCOO]- 548.12637 221.3
[M+CH3COO]- 562.14202 238.9
[M+Na-2H]- 524.10284 218.1
[M]+ 503.12762 221.3
[M]- 503.12872 221.3
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

No patent data available for this compound.