CID 16074050

Phi-511r

Structural Information

Molecular Formula
C15H15BrN2S
SMILES
C[C@H](CC(=S)NC1=NC=C(C=C1)Br)C2=CC=CC=C2
InChI
InChI=1S/C15H15BrN2S/c1-11(12-5-3-2-4-6-12)9-15(19)18-14-8-7-13(16)10-17-14/h2-8,10-11H,9H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKey
JJDZVVWAEYNIDD-LLVKDONJSA-N
Compound name
(3R)-N-(5-bromopyridin-2-yl)-3-phenylbutanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.01392 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02120 159.8
[M+Na]+ 357.00314 169.5
[M-H]- 333.00664 167.5
[M+NH4]+ 352.04774 176.3
[M+K]+ 372.97708 155.9
[M+H-H2O]+ 317.01118 158.2
[M+HCOO]- 379.01212 174.7
[M+CH3COO]- 393.02777 206.3
[M+Na-2H]- 354.98859 164.0
[M]+ 334.01337 178.5
[M]- 334.01447 178.5
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.