CID 135704545

Vanillin, 3-thiosemicarbazone

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
COC1=C(C=CC(=C1)/C=N\NC(=S)N)O
InChI
InChI=1S/C9H11N3O2S/c1-14-8-4-6(2-3-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5-
InChIKey
FJQYXPHDGKUTQE-WZUFQYTHSA-N
Compound name
[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

225.0572 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 147.0
[M+Na]+ 248.04642 153.8
[M-H]- 224.04992 150.4
[M+NH4]+ 243.09102 164.6
[M+K]+ 264.02036 150.3
[M+H-H2O]+ 208.05446 139.9
[M+HCOO]- 270.05540 168.0
[M+CH3COO]- 284.07105 193.7
[M+Na-2H]- 246.03187 149.6
[M]+ 225.05665 146.9
[M]- 225.05775 146.9
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

patents stripe