CID 44562743

Chembl462552

Structural Information

Molecular Formula
C19H20BrN3O2S
SMILES
CC#CCOC1=C(C=C(C=C1)OC)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/h5-8,12-13H,9-11H2,1-2H3,(H2,21,22,23,26)
InChIKey
XHZYTCGZUNZBSR-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-but-2-ynoxy-5-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 185.9
[M+Na]+ 456.03518 196.8
[M-H]- 432.03868 189.7
[M+NH4]+ 451.07978 196.7
[M+K]+ 472.00912 182.2
[M+H-H2O]+ 416.04322 176.5
[M+HCOO]- 478.04416 198.2
[M+CH3COO]- 492.05981 228.0
[M+Na-2H]- 454.02063 187.1
[M]+ 433.04541 200.2
[M]- 433.04651 200.2
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.