CID 2210774

1-(5-bromopyridin-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

Structural Information

Molecular Formula
C16H18BrN3O2S
SMILES
COC1=C(C=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br)OC
InChI
InChI=1S/C16H18BrN3O2S/c1-21-13-5-3-11(9-14(13)22-2)7-8-18-16(23)20-15-6-4-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
InChIKey
GDBMEDHEWOWLBN-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.0303 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03758 172.6
[M+Na]+ 418.01952 182.1
[M-H]- 394.02302 180.2
[M+NH4]+ 413.06412 186.6
[M+K]+ 433.99346 168.5
[M+H-H2O]+ 378.02756 169.4
[M+HCOO]- 440.02850 189.1
[M+CH3COO]- 454.04415 218.4
[M+Na-2H]- 416.00497 176.6
[M]+ 395.02975 194.3
[M]- 395.03085 194.3
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.