CID 3003670

Pett deriv. 13

Structural Information

Molecular Formula
C15H13BrClN3OS
SMILES
C1=CC=C(C(=C1)C(=O)CCNC(=S)NC2=NC=C(C=C2)Br)Cl
InChI
InChI=1S/C15H13BrClN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
InChIKey
XIIOAQCZRAHEDV-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.96512 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.97240 169.6
[M+Na]+ 419.95434 179.9
[M-H]- 395.95784 177.3
[M+NH4]+ 414.99894 184.2
[M+K]+ 435.92828 164.3
[M+H-H2O]+ 379.96238 167.9
[M+HCOO]- 441.96332 181.2
[M+CH3COO]- 455.97897 215.9
[M+Na-2H]- 417.93979 173.5
[M]+ 396.96457 190.3
[M]- 396.96567 190.3
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.