CID 44562744

Chembl460089

Structural Information

Molecular Formula
C18H20BrN3O2S
SMILES
COC1=CC(=C(C=C1)OCC=C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C18H20BrN3O2S/c1-3-10-24-16-6-5-15(23-2)11-13(16)8-9-20-18(25)22-17-7-4-14(19)12-21-17/h3-7,11-12H,1,8-10H2,2H3,(H2,20,21,22,25)
InChIKey
SBIIUNYZKRVAQO-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-methoxy-2-prop-2-enoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.04596 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05324 180.1
[M+Na]+ 444.03518 189.0
[M-H]- 420.03868 187.3
[M+NH4]+ 439.07978 193.0
[M+K]+ 460.00912 174.4
[M+H-H2O]+ 404.04322 176.6
[M+HCOO]- 466.04416 196.1
[M+CH3COO]- 480.05981 223.2
[M+Na-2H]- 442.02063 183.2
[M]+ 421.04541 201.8
[M]- 421.04651 201.8
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.