CID 3003669

Pett deriv. 12

Structural Information

Molecular Formula
C15H13BrFN3OS
SMILES
C1=CC=C(C(=C1)C(=O)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C15H13BrFN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
InChIKey
OLZLESUYMWMOIH-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[3-(2-fluorophenyl)-3-oxopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.99466 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.00194 168.5
[M+Na]+ 403.98388 177.9
[M-H]- 379.98738 174.8
[M+NH4]+ 399.02848 182.7
[M+K]+ 419.95782 163.4
[M+H-H2O]+ 363.99192 164.9
[M+HCOO]- 425.99286 183.4
[M+CH3COO]- 440.00851 215.0
[M+Na-2H]- 401.96933 171.9
[M]+ 380.99411 186.2
[M]- 380.99521 186.2
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.