CID 2823865

4-(4-ethoxycarbonylphenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NN

InChI

InChI=1S/C10H13N3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)12-10(16)13-11/h3-6H,2,11H2,1H3,(H2,12,13,16)

InChIKey

AFWIXYFUAGZASP-UHFFFAOYSA-N

Compound name

ethyl 4-(aminocarbamothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 239.07285 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]+	240.08013	152.3
[M+Na]+	262.06207	157.5
[M-H]-	238.06557	155.2
[M+NH4]+	257.10667	169.0
[M+K]+	278.03601	154.4
[M+H-H2O]+	222.07011	144.9
[M+HCOO]-	284.07105	172.0
[M+CH3COO]-	298.08670	195.8
[M+Na-2H]-	260.04752	154.0
[M]+	239.07230	151.5
[M]-	239.07340	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe