CID 3002989

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

Structural Information

Molecular Formula
C14H11Br2F2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC(=C(C=C2)Br)Br)F
InChI
InChI=1S/C14H11Br2F2N3S/c15-9-4-5-12(20-13(9)16)21-14(22)19-7-6-8-10(17)2-1-3-11(8)18/h1-5H,6-7H2,(H2,19,20,21,22)
InChIKey
KXLDGKAXJQMGFR-UHFFFAOYSA-N
Compound name
1-(5,6-dibromopyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.90085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.90813 160.5
[M+Na]+ 471.89007 170.8
[M-H]- 447.89357 166.4
[M+NH4]+ 466.93467 174.0
[M+K]+ 487.86401 151.8
[M+H-H2O]+ 431.89811 164.9
[M+HCOO]- 493.89905 171.1
[M+CH3COO]- 507.91470 226.5
[M+Na-2H]- 469.87552 164.0
[M]+ 448.90030 192.9
[M]- 448.90140 192.9
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.