CID 16073863

Schembl6693213

Structural Information

Molecular Formula
C24H26ClN3O2S
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCCSCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H26ClN3O2S/c1-27-16-21(24(30)26-14-17-3-6-19(25)7-4-17)23(29)20-13-18(5-8-22(20)27)15-28-9-2-11-31-12-10-28/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,26,30)
InChIKey
JAKWBWCPKDENRD-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(1,4-thiazepan-4-ylmethyl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

455.14343 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15071 209.3
[M+Na]+ 478.13265 215.0
[M-H]- 454.13615 216.9
[M+NH4]+ 473.17725 216.8
[M+K]+ 494.10659 212.6
[M+H-H2O]+ 438.14069 199.1
[M+HCOO]- 500.14163 215.8
[M+CH3COO]- 514.15728 216.0
[M+Na-2H]- 476.11810 207.8
[M]+ 455.14288 208.0
[M]- 455.14398 208.0
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