CID 86572574

1-(4-bromophenyl)-3-[tetramethyl(dioxo)[?]yl]thiourea

Structural Information

Molecular Formula
C20H22BrN3O2S
SMILES
CC1=C(C2(CC1(C3C2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)Br)C)C)C
InChI
InChI=1S/C20H22BrN3O2S/c1-10-11(2)20(4)9-19(10,3)14-15(20)17(26)24(16(14)25)23-18(27)22-13-7-5-12(21)6-8-13/h5-8,14-15H,9H2,1-4H3,(H2,22,23,27)
InChIKey
XAVIBKDUOJREOQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(1,7,8,9-tetramethyl-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

447.0616 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06888 189.7
[M+Na]+ 470.05082 203.3
[M-H]- 446.05432 199.2
[M+NH4]+ 465.09542 214.0
[M+K]+ 486.02476 190.5
[M+H-H2O]+ 430.05886 192.7
[M+HCOO]- 492.05980 203.4
[M+CH3COO]- 506.07545 202.7
[M+Na-2H]- 468.03627 190.2
[M]+ 447.06105 212.7
[M]- 447.06215 212.7
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.