CID 3001129

181305-44-2

Structural Information

Molecular Formula
C17H19ClFN3O2S
SMILES
CCOC1=C(C(=C(C=C1)OC)CCNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)
InChIKey
SZFTVMMXACFMSI-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.08707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09435 185.3
[M+Na]+ 406.07629 193.1
[M-H]- 382.07979 189.5
[M+NH4]+ 401.12089 197.0
[M+K]+ 422.05023 186.2
[M+H-H2O]+ 366.08433 176.2
[M+HCOO]- 428.08527 198.1
[M+CH3COO]- 442.10092 220.9
[M+Na-2H]- 404.06174 185.4
[M]+ 383.08652 190.7
[M]- 383.08762 190.7
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.