CID 44563229

Chembl509407

Structural Information

Molecular Formula
C20H22BrN3O3S
SMILES
COC1=CC(=C(C=C1)OCCOCC#C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C20H22BrN3O3S/c1-3-10-26-11-12-27-18-6-5-17(25-2)13-15(18)8-9-22-20(28)24-19-7-4-16(21)14-23-19/h1,4-7,13-14H,8-12H2,2H3,(H2,22,23,24,28)
InChIKey
LTSBSNTUPPQSSG-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[5-methoxy-2-(2-prop-2-ynoxyethoxy)phenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.05652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06380 190.8
[M+Na]+ 486.04574 200.8
[M-H]- 462.04924 194.3
[M+NH4]+ 481.09034 200.3
[M+K]+ 502.01968 186.7
[M+H-H2O]+ 446.05378 181.0
[M+HCOO]- 508.05472 203.0
[M+CH3COO]- 522.07037 232.7
[M+Na-2H]- 484.03119 191.8
[M]+ 463.05597 206.5
[M]- 463.05707 206.5
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.