CID 4117618

Schembl9936501

Structural Information

Molecular Formula
C11H16N2OS
SMILES
CCCCCNC(=O)C1=CC=CNC1=S
InChI
InChI=1S/C11H16N2OS/c1-2-3-4-7-12-10(14)9-6-5-8-13-11(9)15/h5-6,8H,2-4,7H2,1H3,(H,12,14)(H,13,15)
InChIKey
MDEAINCIALUBQO-UHFFFAOYSA-N
Compound name
N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

224.09833 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10561 149.5
[M+Na]+ 247.08755 156.2
[M-H]- 223.09105 150.3
[M+NH4]+ 242.13215 166.1
[M+K]+ 263.06149 151.2
[M+H-H2O]+ 207.09559 142.7
[M+HCOO]- 269.09653 165.8
[M+CH3COO]- 283.11218 187.7
[M+Na-2H]- 245.07300 151.5
[M]+ 224.09778 149.8
[M]- 224.09888 149.8
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.