CID 3032556

62903-79-1

Structural Information

Molecular Formula
C13H12N2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=N2)C(=S)N
InChI
InChI=1S/C13H12N2S/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)
InChIKey
FOQYDURHXZVLFT-UHFFFAOYSA-N
Compound name
2-phenyl-2-pyridin-2-ylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1065
Patents

228.07211 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 149.3
[M+Na]+ 251.06133 155.8
[M-H]- 227.06483 154.0
[M+NH4]+ 246.10593 165.5
[M+K]+ 267.03527 150.7
[M+H-H2O]+ 211.06937 141.5
[M+HCOO]- 273.07031 166.2
[M+CH3COO]- 287.08596 160.8
[M+Na-2H]- 249.04678 152.2
[M]+ 228.07156 147.2
[M]- 228.07266 147.2
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

patents stripe