CID 476826

Chembl171455

Structural Information

Molecular Formula
C23H24BrN3O2S
SMILES
COC1=CC(=C(C=C1)OC)CCN=C(NC2=NC=C(C=C2)Br)SCC3=CC=CC=C3
InChI
InChI=1S/C23H24BrN3O2S/c1-28-20-9-10-21(29-2)18(14-20)12-13-25-23(27-22-11-8-19(24)15-26-22)30-16-17-6-4-3-5-7-17/h3-11,14-15H,12-13,16H2,1-2H3,(H,25,26,27)
InChIKey
WWDAINQNLMSFKS-UHFFFAOYSA-N
Compound name
benzyl N-(5-bromopyridin-2-yl)-N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.07727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.08455 198.1
[M+Na]+ 508.06649 206.2
[M-H]- 484.06999 209.1
[M+NH4]+ 503.11109 208.8
[M+K]+ 524.04043 192.5
[M+H-H2O]+ 468.07453 193.5
[M+HCOO]- 530.07547 215.1
[M+CH3COO]- 544.09112 235.2
[M+Na-2H]- 506.05194 201.7
[M]+ 485.07672 221.2
[M]- 485.07782 221.2
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.