CID 3002986

1-(6-chloro-2-pyridyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.04086 Da
Monoisotopic Mass

3.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.