CID 6096780

Schembl9935825

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CCCNC(=O)C1=CC=CNC1=S
InChI
InChI=1S/C9H12N2OS/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKey
MKBQYCCAMGXTTN-UHFFFAOYSA-N
Compound name
N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

196.06703 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07431 140.8
[M+Na]+ 219.05625 148.4
[M-H]- 195.05975 141.9
[M+NH4]+ 214.10085 158.6
[M+K]+ 235.03019 143.9
[M+H-H2O]+ 179.06429 134.3
[M+HCOO]- 241.06523 157.8
[M+CH3COO]- 255.08088 181.6
[M+Na-2H]- 217.04170 143.7
[M]+ 196.06648 140.4
[M]- 196.06758 140.4
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.