CID 3000498

Hi-236

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

12
References

132
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

patents stripe