CID 16074049

Phi-509r

Structural Information

Molecular Formula
C15H21BrN2S
SMILES
C[C@H](CC(=S)NC1=NC=C(C=C1)Br)C2CCCCC2
InChI
InChI=1S/C15H21BrN2S/c1-11(12-5-3-2-4-6-12)9-15(19)18-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKey
DCEKWLDLMLZWBV-LLVKDONJSA-N
Compound name
(3R)-N-(5-bromo-2-pyridinyl)-3-cyclohexylbutanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.06088 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06816 164.6
[M+Na]+ 363.05010 171.3
[M-H]- 339.05360 171.0
[M+NH4]+ 358.09470 180.6
[M+K]+ 379.02404 158.3
[M+H-H2O]+ 323.05814 163.0
[M+HCOO]- 385.05908 175.4
[M+CH3COO]- 399.07473 207.2
[M+Na-2H]- 361.03555 165.9
[M]+ 340.06033 179.3
[M]- 340.06143 179.3
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.