CID 3001156

181305-33-9

Structural Information

Molecular Formula
C16H14BrFN4OS
SMILES
COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)C#N
InChI
InChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
InChIKey
UMDZTWFRNJDGSH-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.00558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.01286 176.9
[M+Na]+ 430.99480 189.0
[M-H]- 406.99830 181.0
[M+NH4]+ 426.03940 188.8
[M+K]+ 446.96874 174.8
[M+H-H2O]+ 391.00284 166.4
[M+HCOO]- 453.00378 190.8
[M+CH3COO]- 467.01943 228.9
[M+Na-2H]- 428.98025 178.8
[M]+ 408.00503 189.3
[M]- 408.00613 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.