CID 3002978

1-(3,5-dichloro-2-pyridyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

Structural Information

Molecular Formula
C14H11Cl2F2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=C(C=C(C=N2)Cl)Cl)F
InChI
InChI=1S/C14H11Cl2F2N3S/c15-8-6-10(16)13(20-7-8)21-14(22)19-5-4-9-11(17)2-1-3-12(9)18/h1-3,6-7H,4-5H2,(H2,19,20,21,22)
InChIKey
DZZOEAKZKPKVIS-UHFFFAOYSA-N
Compound name
1-(3,5-dichloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0019 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.00918 172.5
[M+Na]+ 383.99112 182.3
[M-H]- 359.99462 175.0
[M+NH4]+ 379.03572 185.7
[M+K]+ 399.96506 173.4
[M+H-H2O]+ 343.99916 164.3
[M+HCOO]- 406.00010 179.8
[M+CH3COO]- 420.01575 214.6
[M+Na-2H]- 381.97657 172.5
[M]+ 361.00135 174.3
[M]- 361.00245 174.3
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.