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

2
Annotation Hits: 7
References: 4
Patents: 225.0572 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.064476	147.0
[M+Na]+	248.046418	153.8
[M-H]-	224.049924	150.4
[M+NH4]+	243.091023	164.6
[M+K]+	264.020358	150.3
[M+H-H2O]+	208.054460	139.9
[M+HCOO]-	270.055401	168.0
[M+CH3COO]-	284.071051	193.7
[M+Na-2H]-	246.031866	149.6
[M]+	225.05665142	146.9
[M]-	225.05774858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe