CID 3002981

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

Structural Information

Molecular Formula
C15H14BrF2N3OS
SMILES
COC1=C(N=CC(=C1)Br)NC(=S)NCCC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H14BrF2N3OS/c1-22-13-7-9(16)8-20-14(13)21-15(23)19-6-5-10-11(17)3-2-4-12(10)18/h2-4,7-8H,5-6H2,1H3,(H2,19,20,21,23)
InChIKey
ABEWGBYAFHRXTM-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-methoxypyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.0009 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00818 172.8
[M+Na]+ 423.99012 183.9
[M-H]- 399.99362 178.3
[M+NH4]+ 419.03472 186.8
[M+K]+ 439.96406 169.0
[M+H-H2O]+ 383.99816 168.3
[M+HCOO]- 445.99910 187.4
[M+CH3COO]- 460.01475 219.7
[M+Na-2H]- 421.97557 175.2
[M]+ 401.00035 191.3
[M]- 401.00145 191.3
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.