CID 16729011

Chembl230274

Structural Information

Molecular Formula

C₉H₁₁N₃O₂S

SMILES

COC1=CC=C(C=C1)/C=N/NC(=S)NO

InChI

InChI=1S/C9H11N3O2S/c1-14-8-4-2-7(3-5-8)6-10-11-9(15)12-13/h2-6,13H,1H3,(H2,11,12,15)/b10-6+

InChIKey

VGVHKNASFZWCDV-UXBLZVDNSA-N

Compound name

1-hydroxy-3-[(E)-(4-methoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 225.0572 Da
Monoisotopic Mass: 1.1
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	146.7
[M+Na]+	248.046418	152.7
[M-H]-	224.049924	150.3
[M+NH4]+	243.091023	164.4
[M+K]+	264.020358	149.6
[M+H-H2O]+	208.054460	139.4
[M+HCOO]-	270.055401	168.5
[M+CH3COO]-	284.071051	192.4
[M+Na-2H]-	246.031866	151.1
[M]+	225.05665142	147.2
[M]-	225.05774858	147.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.