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

literature stripe

Patent stripe

patents stripe