CID 44563271

Chembl461160

Structural Information

Molecular Formula
C18H22BrN3O3S
SMILES
COC1=CC(=C(C=C1)OCCCO)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C18H22BrN3O3S/c1-24-15-4-5-16(25-10-2-9-23)13(11-15)7-8-20-18(26)22-17-6-3-14(19)12-21-17/h3-6,11-12,23H,2,7-10H2,1H3,(H2,20,21,22,26)
InChIKey
STXVAWQIESPKLQ-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-[2-[2-(3-hydroxypropoxy)-5-methoxyphenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.05652 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06380 183.1
[M+Na]+ 462.04574 190.8
[M-H]- 438.04924 188.9
[M+NH4]+ 457.09034 194.5
[M+K]+ 478.01968 176.7
[M+H-H2O]+ 422.05378 179.5
[M+HCOO]- 484.05472 197.7
[M+CH3COO]- 498.07037 223.7
[M+Na-2H]- 460.03119 186.0
[M]+ 439.05597 204.9
[M]- 439.05707 204.9
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.