CID 5996579

2-acetylpyridine-4-methyl-3-thiosemicarbazone

Structural Information

Molecular Formula
C9H12N4S
SMILES
C/C(=N\NC(=S)NC)/C1=CC=CC=N1
InChI
InChI=1S/C9H12N4S/c1-7(12-13-9(14)10-2)8-5-3-4-6-11-8/h3-6H,1-2H3,(H2,10,13,14)/b12-7+
InChIKey
KDNWDIABXHFHBK-KPKJPENVSA-N
Compound name
1-methyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

8
Patents

208.07826 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08554 145.1
[M+Na]+ 231.06748 150.8
[M-H]- 207.07098 148.7
[M+NH4]+ 226.11208 162.8
[M+K]+ 247.04142 148.0
[M+H-H2O]+ 191.07552 137.2
[M+HCOO]- 253.07646 165.7
[M+CH3COO]- 267.09211 193.0
[M+Na-2H]- 229.05293 149.5
[M]+ 208.07771 144.3
[M]- 208.07881 144.3
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.