CID 25147598

Chembl240417

Structural Information

Molecular Formula
C19H20BrN3O2S
SMILES
COC1=CC(=C(C=C1)OCCC#C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C19H20BrN3O2S/c1-3-4-11-25-17-7-6-16(24-2)12-14(17)9-10-21-19(26)23-18-8-5-15(20)13-22-18/h1,5-8,12-13H,4,9-11H2,2H3,(H2,21,22,23,26)
InChIKey
RQIDVTRPNFDIPM-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-but-3-ynoxy-5-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

433.04596 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.05324 185.5
[M+Na]+ 456.03518 196.3
[M-H]- 432.03868 189.3
[M+NH4]+ 451.07978 196.3
[M+K]+ 472.00912 181.7
[M+H-H2O]+ 416.04322 176.1
[M+HCOO]- 478.04416 197.8
[M+CH3COO]- 492.05981 228.5
[M+Na-2H]- 454.02063 186.7
[M]+ 433.04541 199.8
[M]- 433.04651 199.8
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.