CID 3001259

Schembl30083706

Structural Information

Molecular Formula
C14H12ClF2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C14H12ClF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKey
XUPVDHBYPATSFM-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

327.04086 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04814 167.5
[M+Na]+ 350.03008 176.3
[M-H]- 326.03358 170.4
[M+NH4]+ 345.07468 181.3
[M+K]+ 366.00402 168.3
[M+H-H2O]+ 310.03812 158.2
[M+HCOO]- 372.03906 179.9
[M+CH3COO]- 386.05471 209.3
[M+Na-2H]- 348.01553 168.9
[M]+ 327.04031 167.7
[M]- 327.04141 167.7
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