CID 708470

4921-86-2

Structural Information

Molecular Formula
C13H11N3OS
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC=N2
InChI
InChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)
InChIKey
PNBLAGJAUXZQTL-UHFFFAOYSA-N
Compound name
N-(pyridin-2-ylcarbamothioyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

52
Patents

257.0623 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.069576 155.9
[M+Na]+ 280.051518 161.8
[M-H]- 256.055024 161.2
[M+NH4]+ 275.096123 170.8
[M+K]+ 296.025458 157.0
[M+H-H2O]+ 240.059560 147.6
[M+HCOO]- 302.060501 174.8
[M+CH3COO]- 316.076151 195.3
[M+Na-2H]- 278.036966 160.6
[M]+ 257.06175142 154.5
[M]- 257.06284858 154.5
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

patents stripe