CID 45485039

Chembl585702

Structural Information

Molecular Formula
C21H24ClN3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)Cl)C(C)C
InChI
InChI=1S/C21H24ClN3O2S/c1-10(2)14-9-15-11(3)8-16(14)18-17(15)19(26)25(20(18)27)24-21(28)23-13-6-4-12(22)5-7-13/h4-8,10,14-18H,9H2,1-3H3,(H2,23,24,28)
InChIKey
QIJAKJCZCKPPNN-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.12778 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13506 196.7
[M+Na]+ 440.11700 201.5
[M-H]- 416.12050 197.4
[M+NH4]+ 435.16160 213.5
[M+K]+ 456.09094 196.1
[M+H-H2O]+ 400.12504 192.2
[M+HCOO]- 462.12598 197.7
[M+CH3COO]- 476.14163 203.6
[M+Na-2H]- 438.10245 197.3
[M]+ 417.12723 202.4
[M]- 417.12833 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.