CID 3002942

Phi-566

Structural Information

Molecular Formula
C14H13ClFN3S
SMILES
C1=CC=C(C=C1)[C@@H](CNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C14H13ClFN3S/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
LEOJHGUWNFCHGV-GFCCVEGCSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.05026 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05754 164.9
[M+Na]+ 332.03948 171.6
[M-H]- 308.04298 168.6
[M+NH4]+ 327.08408 178.9
[M+K]+ 348.01342 164.6
[M+H-H2O]+ 292.04752 156.4
[M+HCOO]- 354.04846 177.4
[M+CH3COO]- 368.06411 205.1
[M+Na-2H]- 330.02493 167.3
[M]+ 309.04971 164.8
[M]- 309.05081 164.8
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.