CID 3003676

Pett deriv. 20

Structural Information

Molecular Formula
C15H12BrF2N3OS
SMILES
C1=CC(=C(C(=C1)F)C(=O)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C15H12BrF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
InChIKey
BOOFKKBANNNNAY-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[3-(2,6-difluorophenyl)-3-oxopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.98526 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.99254 172.1
[M+Na]+ 421.97448 182.3
[M-H]- 397.97798 177.3
[M+NH4]+ 417.01908 185.7
[M+K]+ 437.94842 167.3
[M+H-H2O]+ 381.98252 167.7
[M+HCOO]- 443.98346 185.9
[M+CH3COO]- 457.99911 218.7
[M+Na-2H]- 419.95993 174.2
[M]+ 398.98471 189.1
[M]- 398.98581 189.1
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.