CID 3002943

Phi-565

Structural Information

Molecular Formula
C14H13BrFN3S
SMILES
C1=CC=C(C=C1)[C@@H](CNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C14H13BrFN3S/c15-11-6-7-13(17-8-11)19-14(20)18-9-12(16)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKey
ADUOOUDRZKZEKP-GFCCVEGCSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.99976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.00704 161.9
[M+Na]+ 375.98898 171.0
[M-H]- 351.99248 168.1
[M+NH4]+ 371.03358 177.2
[M+K]+ 391.96292 156.8
[M+H-H2O]+ 335.99702 158.7
[M+HCOO]- 397.99796 176.9
[M+CH3COO]- 412.01361 210.0
[M+Na-2H]- 373.97443 166.5
[M]+ 352.99921 178.4
[M]- 353.00031 178.4
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.