CID 44563233

Chembl461531

Structural Information

Molecular Formula
C19H21BrN4O2S
SMILES
COC1=CC(=C(C=C1)OCCCC#N)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C19H21BrN4O2S/c1-25-16-5-6-17(26-11-3-2-9-21)14(12-16)8-10-22-19(27)24-18-7-4-15(20)13-23-18/h4-7,12-13H,2-3,8,10-11H2,1H3,(H2,22,23,24,27)
InChIKey
NAMFTYQSPOXGDQ-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-[2-[2-(3-cyanopropoxy)-5-methoxyphenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.05685 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06413 187.5
[M+Na]+ 471.04607 197.5
[M-H]- 447.04957 192.0
[M+NH4]+ 466.09067 197.7
[M+K]+ 487.02001 183.6
[M+H-H2O]+ 431.05411 177.0
[M+HCOO]- 493.05505 201.6
[M+CH3COO]- 507.07070 234.8
[M+Na-2H]- 469.03152 189.5
[M]+ 448.05630 202.4
[M]- 448.05740 202.4
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.