CID 86574717

1-(2-bromo-phenyl)-3-(10-isopropyl-8-methyl-3,5-dioxo-4-aza-tricyclo [5.2.2.02,6]undec-8-en-4-yl)-thiourea

Structural Information

Molecular Formula
C21H24BrN3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NC4=CC=CC=C4Br)C(C)C
InChI
InChI=1S/C21H24BrN3O2S/c1-10(2)12-9-13-11(3)8-14(12)18-17(13)19(26)25(20(18)27)24-21(28)23-16-7-5-4-6-15(16)22/h4-8,10,12-14,17-18H,9H2,1-3H3,(H2,23,24,28)
InChIKey
SWECLPVTJNFWIV-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-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

0
References

0
Patents

461.07727 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08455 193.9
[M+Na]+ 484.06649 200.4
[M-H]- 460.06999 196.9
[M+NH4]+ 479.11109 211.4
[M+K]+ 500.04043 188.9
[M+H-H2O]+ 444.07453 193.9
[M+HCOO]- 506.07547 197.7
[M+CH3COO]- 520.09112 202.5
[M+Na-2H]- 482.05194 196.3
[M]+ 461.07672 214.9
[M]- 461.07782 214.9
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.