CID 3002991

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

Structural Information

Molecular Formula
C15H14BrF2N3S
SMILES
CC1=C(C=CC(=N1)NC(=S)NCCC2=C(C=CC=C2F)F)Br
InChI
InChI=1S/C15H14BrF2N3S/c1-9-11(16)5-6-14(20-9)21-15(22)19-8-7-10-12(17)3-2-4-13(10)18/h2-6H,7-8H2,1H3,(H2,19,20,21,22)
InChIKey
WPEINGRKFWEYQC-UHFFFAOYSA-N
Compound name
1-(5-bromo-6-methylpyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.00598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.01326 170.0
[M+Na]+ 407.99520 181.4
[M-H]- 383.99870 175.6
[M+NH4]+ 403.03980 184.8
[M+K]+ 423.96914 165.9
[M+H-H2O]+ 368.00324 165.8
[M+HCOO]- 430.00418 184.4
[M+CH3COO]- 444.01983 217.7
[M+Na-2H]- 405.98065 172.3
[M]+ 385.00543 187.3
[M]- 385.00653 187.3
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.