CID 3000541

N-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-chloro-pyridyl]-thiourea

Structural Information

Molecular Formula
C15H16ClFN4OS
SMILES
CCOC1=C(C(=NC=C1)CCNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
InChIKey
VEBKSFPYWMOUBR-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

354.07175 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07903 176.8
[M+Na]+ 377.06097 184.9
[M-H]- 353.06447 179.5
[M+NH4]+ 372.10557 188.1
[M+K]+ 393.03491 177.5
[M+H-H2O]+ 337.06901 167.3
[M+HCOO]- 399.06995 188.8
[M+CH3COO]- 413.08560 214.3
[M+Na-2H]- 375.04642 178.5
[M]+ 354.07120 180.1
[M]- 354.07230 180.1
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