CID 86574899

1-(2-bromophenyl)-3-[pentamethyl(dioxo)[?]yl]thiourea

Structural Information

Molecular Formula
C21H24BrN3O2S
SMILES
CC1C2(C3C(C1(C(=C2C)C)C)C(=O)N(C3=O)NC(=S)NC4=CC=CC=C4Br)C
InChI
InChI=1S/C21H24BrN3O2S/c1-10-11(2)21(5)12(3)20(10,4)15-16(21)18(27)25(17(15)26)24-19(28)23-14-9-7-6-8-13(14)22/h6-9,12,15-16H,1-5H3,(H2,23,24,28)
InChIKey
YUJHNEJNWNMKJC-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-3-(1,7,8,9,10-pentamethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.07727 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08455 193.2
[M+Na]+ 484.06649 206.9
[M-H]- 460.06999 202.7
[M+NH4]+ 479.11109 217.1
[M+K]+ 500.04043 194.0
[M+H-H2O]+ 444.07453 196.3
[M+HCOO]- 506.07547 206.3
[M+CH3COO]- 520.09112 205.9
[M+Na-2H]- 482.05194 192.8
[M]+ 461.07672 216.7
[M]- 461.07782 216.7
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.