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

0
Patents

239.07285 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.