CID 3002979

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

Structural Information

Molecular Formula
C14H11BrClF2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=C(C=C(C=N2)Br)Cl)F
InChI
InChI=1S/C14H11BrClF2N3S/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
JHNSXYQLZWKAFF-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.95135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.95863 169.7
[M+Na]+ 427.94057 182.4
[M-H]- 403.94407 175.4
[M+NH4]+ 422.98517 184.7
[M+K]+ 443.91451 165.6
[M+H-H2O]+ 387.94861 166.6
[M+HCOO]- 449.94955 180.2
[M+CH3COO]- 463.96520 218.3
[M+Na-2H]- 425.92602 172.3
[M]+ 404.95080 188.8
[M]- 404.95190 188.8
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.