CID 44562746

Chembl517562

Structural Information

Molecular Formula
C24H26BrN3O3S
SMILES
COC1=CC(=C(C=C1)OCCOCC2=CC=CC=C2)CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C24H26BrN3O3S/c1-29-21-8-9-22(31-14-13-30-17-18-5-3-2-4-6-18)19(15-21)11-12-26-24(32)28-23-10-7-20(25)16-27-23/h2-10,15-16H,11-14,17H2,1H3,(H2,26,27,28,32)
InChIKey
ARMGMGUBPXMOJC-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[5-methoxy-2-(2-phenylmethoxyethoxy)phenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.0878 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.09508 203.6
[M+Na]+ 538.07702 210.2
[M-H]- 514.08052 212.9
[M+NH4]+ 533.12162 212.1
[M+K]+ 554.05096 196.2
[M+H-H2O]+ 498.08506 198.7
[M+HCOO]- 560.08600 219.0
[M+CH3COO]- 574.10165 238.3
[M+Na-2H]- 536.06247 206.7
[M]+ 515.08725 226.5
[M]- 515.08835 226.5
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.