CID 16074051

Phi-513r

Structural Information

Molecular Formula
C13H14N2S2
SMILES
C[C@H](CC(=S)NC1=NC=CS1)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2S2/c1-10(11-5-3-2-4-6-11)9-12(16)15-13-14-7-8-17-13/h2-8,10H,9H2,1H3,(H,14,15,16)/t10-/m1/s1
InChIKey
RRQWUFLJOJWCBA-SNVBAGLBSA-N
Compound name
(3R)-3-phenyl-N-(1,3-thiazol-2-yl)butanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.05984 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06712 157.3
[M+Na]+ 285.04906 164.5
[M-H]- 261.05256 162.5
[M+NH4]+ 280.09366 174.8
[M+K]+ 301.02300 159.1
[M+H-H2O]+ 245.05710 150.3
[M+HCOO]- 307.05804 170.0
[M+CH3COO]- 321.07369 168.5
[M+Na-2H]- 283.03451 156.7
[M]+ 262.05929 158.1
[M]- 262.06039 158.1
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.