CID 3001152

Thiourea, n-(5-bromo-2-pyridinyl)-n'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-

Structural Information

Molecular Formula
C16H16BrClFN3OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)Cl
InChI
InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey
DTHZUSMREBJMBT-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

73
Patents

430.987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.994276 178.0
[M+Na]+ 453.976218 189.4
[M-H]- 429.979724 184.6
[M+NH4]+ 449.020823 191.9
[M+K]+ 469.950158 173.3
[M+H-H2O]+ 413.984260 175.2
[M+HCOO]- 475.985201 189.0
[M+CH3COO]- 490.000851 223.3
[M+Na-2H]- 451.961666 180.3
[M]+ 430.98645142 199.9
[M]- 430.98754858 199.9
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