CID 3033330

3-benzofurancarboxylic acid, 5-methoxy-2-((thioureido)methyl)-, ethyl ester, hydrobromide

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC)CNC(=S)N
InChI
InChI=1S/C14H16N2O4S/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21/h4-6H,3,7H2,1-2H3,(H3,15,16,21)
InChIKey
VRGUSPQXVNRMEM-UHFFFAOYSA-N
Compound name
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08307 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 170.3
[M+Na]+ 331.07229 178.5
[M-H]- 307.07579 175.7
[M+NH4]+ 326.11689 186.7
[M+K]+ 347.04623 176.4
[M+H-H2O]+ 291.08033 163.9
[M+HCOO]- 353.08127 189.6
[M+CH3COO]- 367.09692 207.3
[M+Na-2H]- 329.05774 171.5
[M]+ 308.08252 177.4
[M]- 308.08362 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.