CID 45485030

Chembl567329

Structural Information

Molecular Formula
C21H24FN3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)F)C(C)C
InChI
InChI=1S/C21H24FN3O2S/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
LYFNEGURKXCNSY-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-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

401.15732 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16460 191.6
[M+Na]+ 424.14654 195.6
[M-H]- 400.15004 190.9
[M+NH4]+ 419.19114 208.0
[M+K]+ 440.12048 190.9
[M+H-H2O]+ 384.15458 185.0
[M+HCOO]- 446.15552 195.8
[M+CH3COO]- 460.17117 198.3
[M+Na-2H]- 422.13199 192.1
[M]+ 401.15677 194.1
[M]- 401.15787 194.1
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.