CID 16729012

Chembl230377

Structural Information

Molecular Formula

C₉H₁₁N₃OS

SMILES

CC1=CC=C(C=C1)/C=N/NC(=S)NO

InChI

InChI=1S/C9H11N3OS/c1-7-2-4-8(5-3-7)6-10-11-9(14)12-13/h2-6,13H,1H3,(H2,11,12,14)/b10-6+

InChIKey

FJEJFODQRCQVOV-UXBLZVDNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.06229 Da
Monoisotopic Mass: 1.5
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]+	210.06957	143.7
[M+Na]+	232.05151	150.0
[M-H]-	208.05501	147.5
[M+NH4]+	227.09611	162.2
[M+K]+	248.02545	146.3
[M+H-H2O]+	192.05955	136.8
[M+HCOO]-	254.06049	165.3
[M+CH3COO]-	268.07614	190.2
[M+Na-2H]-	230.03696	148.0
[M]+	209.06174	142.9
[M]-	209.06284	142.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.