CID 3001147

181305-20-4

Structural Information

Molecular Formula
C15H11ClF2N4S
SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=CC(=C2F)C#N)F
InChI
InChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)
InChIKey
OZXHOQRXBCCXFI-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

86
Patents

352.0361 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04338 178.4
[M+Na]+ 375.02532 189.2
[M-H]- 351.02882 180.5
[M+NH4]+ 370.06992 189.8
[M+K]+ 390.99926 181.2
[M+H-H2O]+ 335.03336 162.9
[M+HCOO]- 397.03430 187.4
[M+CH3COO]- 411.04995 223.3
[M+Na-2H]- 373.01077 178.1
[M]+ 352.03555 173.7
[M]- 352.03665 173.7
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

patents stripe