CID 44562745

Chembl460090

Structural Information

Molecular Formula
C22H22BrN3O2S
SMILES
COC1=CC(=C(C=C1)OCC2=CC=CC=C2)CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C22H22BrN3O2S/c1-27-19-8-9-20(28-15-16-5-3-2-4-6-16)17(13-19)11-12-24-22(29)26-21-10-7-18(23)14-25-21/h2-10,13-14H,11-12,15H2,1H3,(H2,24,25,26,29)
InChIKey
KYUVOXZAOIDXFE-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-methoxy-2-phenylmethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.0616 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06888 193.1
[M+Na]+ 494.05082 201.0
[M-H]- 470.05432 202.9
[M+NH4]+ 489.09542 203.6
[M+K]+ 510.02476 186.7
[M+H-H2O]+ 454.05886 188.9
[M+HCOO]- 516.05980 209.0
[M+CH3COO]- 530.07545 231.0
[M+Na-2H]- 492.03627 196.9
[M]+ 471.06105 214.2
[M]- 471.06215 214.2
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.