CID 3003675

Pett deriv. 19

Structural Information

Molecular Formula
C15H12ClF2N3OS
SMILES
C1=CC(=C(C(=C1)F)C(=O)CCNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C15H12ClF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
InChIKey
JAWVBARHNLTQNK-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.03577 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04305 174.5
[M+Na]+ 378.02499 182.6
[M-H]- 354.02849 177.3
[M+NH4]+ 373.06959 186.9
[M+K]+ 393.99893 174.9
[M+H-H2O]+ 338.03303 165.1
[M+HCOO]- 400.03397 185.9
[M+CH3COO]- 414.04962 214.4
[M+Na-2H]- 376.01044 174.5
[M]+ 355.03522 175.2
[M]- 355.03632 175.2
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.