CID 3001135

181305-51-1

Structural Information

Molecular Formula
C16H15BrCl2FN3OS
SMILES
CCOC1=C(C=C(C(=C1Cl)CCNC(=S)NC2=NC=C(C=C2)Br)F)Cl
InChI
InChI=1S/C16H15BrCl2FN3OS/c1-2-24-15-11(18)7-12(20)10(14(15)19)5-6-21-16(25)23-13-4-3-9(17)8-22-13/h3-4,7-8H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKey
WFGBGZAXGDXPNU-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.94803 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.95531 181.4
[M+Na]+ 487.93725 194.1
[M-H]- 463.94075 187.8
[M+NH4]+ 482.98185 194.9
[M+K]+ 503.91119 177.1
[M+H-H2O]+ 447.94529 179.6
[M+HCOO]- 509.94623 187.7
[M+CH3COO]- 523.96188 228.0
[M+Na-2H]- 485.92270 182.8
[M]+ 464.94748 204.6
[M]- 464.94858 204.6
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.