CID 25147599

Chembl460281

Structural Information

Molecular Formula
C17H20BrN3O3S
SMILES
COC1=CC(=C(C=C1)OCCO)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C17H20BrN3O3S/c1-23-14-3-4-15(24-9-8-22)12(10-14)6-7-19-17(25)21-16-5-2-13(18)11-20-16/h2-5,10-11,22H,6-9H2,1H3,(H2,19,20,21,25)
InChIKey
DBQCOQGCPASFBP-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[2-(2-hydroxyethoxy)-5-methoxyphenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.0409 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04818 178.9
[M+Na]+ 448.03012 187.1
[M-H]- 424.03362 184.9
[M+NH4]+ 443.07472 190.9
[M+K]+ 464.00406 173.2
[M+H-H2O]+ 408.03816 175.5
[M+HCOO]- 470.03910 193.8
[M+CH3COO]- 484.05475 221.0
[M+Na-2H]- 446.01557 182.4
[M]+ 425.04035 200.5
[M]- 425.04145 200.5
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.