CID 44562742

Chembl462195

Structural Information

Molecular Formula
C20H22BrN3O2S
SMILES
COC1=CC(=C(C=C1)OCCCC#C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C20H22BrN3O2S/c1-3-4-5-12-26-18-8-7-17(25-2)13-15(18)10-11-22-20(27)24-19-9-6-16(21)14-23-19/h1,6-9,13-14H,4-5,10-12H2,2H3,(H2,22,23,24,27)
InChIKey
OHDRZXZUBJYHNL-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-methoxy-2-pent-4-ynoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.0616 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06888 189.1
[M+Na]+ 470.05082 199.5
[M-H]- 446.05432 192.7
[M+NH4]+ 465.09542 199.3
[M+K]+ 486.02476 184.7
[M+H-H2O]+ 430.05886 179.5
[M+HCOO]- 492.05980 201.1
[M+CH3COO]- 506.07545 230.9
[M+Na-2H]- 468.03627 189.9
[M]+ 447.06105 203.7
[M]- 447.06215 203.7
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.