CID 3001769

Chembl170942

Structural Information

Molecular Formula
C15H16BrN3OS
SMILES
COC1=CC=CC(=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C15H16BrN3OS/c1-20-13-4-2-3-11(9-13)7-8-17-15(21)19-14-6-5-12(16)10-18-14/h2-6,9-10H,7-8H2,1H3,(H2,17,18,19,21)
InChIKey
YMICEBBJKAYACD-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

365.01974 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02702 165.3
[M+Na]+ 388.00896 174.8
[M-H]- 364.01246 172.9
[M+NH4]+ 383.05356 180.4
[M+K]+ 403.98290 160.9
[M+H-H2O]+ 348.01700 162.6
[M+HCOO]- 410.01794 182.1
[M+CH3COO]- 424.03359 212.5
[M+Na-2H]- 385.99441 170.4
[M]+ 365.01919 185.2
[M]- 365.02029 185.2
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