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

literature stripe

Patent stripe

patents stripe