CID 6096781

Schembl9937087

Structural Information

Molecular Formula
C13H12N2OS
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC=CNC2=S
InChI
InChI=1S/C13H12N2OS/c16-12(11-7-4-8-14-13(11)17)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,17)(H,15,16)
InChIKey
NSOAUNRMNHDPGB-UHFFFAOYSA-N
Compound name
N-benzyl-2-sulfanylidene-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

244.06703 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07431 152.2
[M+Na]+ 267.05625 159.7
[M-H]- 243.05975 156.4
[M+NH4]+ 262.10085 167.7
[M+K]+ 283.03019 153.5
[M+H-H2O]+ 227.06429 144.6
[M+HCOO]- 289.06523 169.6
[M+CH3COO]- 303.08088 189.5
[M+Na-2H]- 265.04170 156.1
[M]+ 244.06648 150.8
[M]- 244.06758 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.