CID 44562689

Chembl512050

Structural Information

Molecular Formula
C18H22BrN3O2S
SMILES
CCCOC1=C(C=C(C=C1)OC)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C18H22BrN3O2S/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/h4-7,11-12H,3,8-10H2,1-2H3,(H2,20,21,22,25)
InChIKey
QXRVGIJDGBLRDZ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-methoxy-2-propoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0616 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06888 181.0
[M+Na]+ 446.05082 189.7
[M-H]- 422.05432 188.3
[M+NH4]+ 441.09542 193.9
[M+K]+ 462.02476 175.7
[M+H-H2O]+ 406.05886 177.5
[M+HCOO]- 468.05980 196.9
[M+CH3COO]- 482.07545 223.9
[M+Na-2H]- 444.03627 184.1
[M]+ 423.06105 203.4
[M]- 423.06215 203.4
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.