CID 3001125

172505-89-4

Structural Information

Molecular Formula
C16H17BrFN3OS
SMILES
CCOC1=C(C(=CC=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
InChIKey
IRIOIFXUMMFCIQ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

187
Patents

397.02597 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.03325 173.3
[M+Na]+ 420.01519 183.2
[M-H]- 396.01869 179.7
[M+NH4]+ 415.05979 187.3
[M+K]+ 435.98913 168.5
[M+H-H2O]+ 380.02323 169.5
[M+HCOO]- 442.02417 188.7
[M+CH3COO]- 456.03982 218.8
[M+Na-2H]- 418.00064 176.6
[M]+ 397.02542 192.9
[M]- 397.02652 192.9
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

patents stripe