CID 3001132

181305-48-6

Structural Information

Molecular Formula
C14H11ClF3N3S
SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=CC(=C2F)F)F
InChI
InChI=1S/C14H11ClF3N3S/c15-8-1-4-12(20-7-8)21-14(22)19-6-5-9-10(16)2-3-11(17)13(9)18/h1-4,7H,5-6H2,(H2,19,20,21,22)
InChIKey
PTDXDABPGYTIMX-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.03143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03871 169.8
[M+Na]+ 368.02065 179.5
[M-H]- 344.02415 171.6
[M+NH4]+ 363.06525 183.1
[M+K]+ 383.99459 171.0
[M+H-H2O]+ 328.02869 159.7
[M+HCOO]- 390.02963 181.0
[M+CH3COO]- 404.04528 213.2
[M+Na-2H]- 366.00610 169.9
[M]+ 345.03088 169.3
[M]- 345.03198 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.