CID 44562690

Chembl513457

Structural Information

Molecular Formula
C18H18BrN3O2S
SMILES
COC1=CC(=C(C=C1)OCC#C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C18H18BrN3O2S/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/h1,4-7,11-12H,8-10H2,2H3,(H2,20,21,22,25)
InChIKey
TWHJYPMOCFUCIP-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-[2-(5-methoxy-2-prop-2-ynoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.0303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.03758 181.9
[M+Na]+ 442.01952 193.1
[M-H]- 418.02302 185.9
[M+NH4]+ 437.06412 193.1
[M+K]+ 457.99346 178.7
[M+H-H2O]+ 402.02756 172.7
[M+HCOO]- 464.02850 194.5
[M+CH3COO]- 478.04415 226.1
[M+Na-2H]- 440.00497 183.5
[M]+ 419.02975 196.0
[M]- 419.03085 196.0
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.