CID 9562988

4-ethoxybenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula

C₁₀H₁₃N₃OS

SMILES

CCOC1=CC=C(C=C1)/C=N/NC(=S)N

InChI

InChI=1S/C10H13N3OS/c1-2-14-9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,2H2,1H3,(H3,11,13,15)/b12-7+

InChIKey

DMNXZOIAXPUZKV-KPKJPENVSA-N

Compound name

[(E)-(4-ethoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 223.07793 Da
Monoisotopic Mass: 2.2
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]+	224.08521	148.1
[M+Na]+	246.06715	154.2
[M-H]-	222.07065	152.5
[M+NH4]+	241.11175	166.3
[M+K]+	262.04109	150.9
[M+H-H2O]+	206.07519	140.6
[M+HCOO]-	268.07613	170.2
[M+CH3COO]-	282.09178	195.8
[M+Na-2H]-	244.05260	151.3
[M]+	223.07738	148.5
[M]-	223.07848	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe