CID 9579132

Acetophenone, thiosemicarbazone-

Structural Information

Molecular Formula
C9H9N3OS
SMILES
C1=CC=C(C=C1)C(=O)/C=N/NC(=S)N
InChI
InChI=1S/C9H9N3OS/c10-9(14)12-11-6-8(13)7-4-2-1-3-5-7/h1-6H,(H3,10,12,14)/b11-6+
InChIKey
XCBDBOGUXHAHRL-IZZDOVSWSA-N
Compound name
[(E)-phenacylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.04663 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 143.8
[M+Na]+ 230.035848 149.5
[M-H]- 206.039354 148.1
[M+NH4]+ 225.080453 162.2
[M+K]+ 246.009788 146.3
[M+H-H2O]+ 190.043890 136.5
[M+HCOO]- 252.044831 165.4
[M+CH3COO]- 266.060481 191.6
[M+Na-2H]- 228.021296 147.0
[M]+ 207.04608142 142.2
[M]- 207.04717858 142.2
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.