CID 5276327

Schembl6413905

Structural Information

Molecular Formula
C24H24ClN3O3S
SMILES
C1COCCN1CC2=CC3=C4C(=C2)OCCN4C=C(C3=S)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H24ClN3O3S/c25-18-3-1-16(2-4-18)13-26-24(29)20-15-28-7-10-31-21-12-17(11-19(22(21)28)23(20)32)14-27-5-8-30-9-6-27/h1-4,11-12,15H,5-10,13-14H2,(H,26,29)
InChIKey
DGUWFJUOVRIHJE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

469.12268 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.12996 208.8
[M+Na]+ 492.11190 214.5
[M-H]- 468.11540 216.3
[M+NH4]+ 487.15650 214.3
[M+K]+ 508.08584 209.5
[M+H-H2O]+ 452.11994 198.1
[M+HCOO]- 514.12088 210.7
[M+CH3COO]- 528.13653 215.2
[M+Na-2H]- 490.09735 210.4
[M]+ 469.12213 211.1
[M]- 469.12323 211.1
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.