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]+ 309.090346 170.3
[M+Na]+ 331.072288 178.5
[M-H]- 307.075794 175.7
[M+NH4]+ 326.116893 186.7
[M+K]+ 347.046228 176.4
[M+H-H2O]+ 291.080330 163.9
[M+HCOO]- 353.081271 189.6
[M+CH3COO]- 367.096921 207.3
[M+Na-2H]- 329.057736 171.5
[M]+ 308.08252142 177.4
[M]- 308.08361858 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.