CID 86572560

1-(2-bromo-phenyl)-3-(1-isopropyl-7-methyl-3,5-dioxo-4-aza-tricyclo [5.2.2.02,6]undec-8-en-4-yl)-thiourea

Structural Information

Molecular Formula
C21H24BrN3O2S
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NC4=CC=CC=C4Br)C
InChI
InChI=1S/C21H24BrN3O2S/c1-12(2)21-10-8-20(3,9-11-21)15-16(21)18(27)25(17(15)26)24-19(28)23-14-7-5-4-6-13(14)22/h4-8,10,12,15-16H,9,11H2,1-3H3,(H2,23,24,28)
InChIKey
DNWXXBPLSVJTQY-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-3-(1-methyl-3,5-dioxo-7-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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08455 187.6
[M+Na]+ 484.06649 194.8
[M-H]- 460.06999 190.3
[M+NH4]+ 479.11109 208.4
[M+K]+ 500.04043 183.4
[M+H-H2O]+ 444.07453 187.7
[M+HCOO]- 506.07547 191.5
[M+CH3COO]- 520.09112 196.7
[M+Na-2H]- 482.05194 194.1
[M]+ 461.07672 209.1
[M]- 461.07782 209.1
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.