CID 720189

Ethyl 2-[(methoxycarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)OC
InChI
InChI=1S/C13H17NO4S/c1-3-18-12(15)10-8-6-4-5-7-9(8)19-11(10)14-13(16)17-2/h3-7H2,1-2H3,(H,14,16)
InChIKey
LXBRUXWSQWLREU-UHFFFAOYSA-N
Compound name
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.08783 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 163.9
[M+Na]+ 306.07705 169.6
[M-H]- 282.08055 167.9
[M+NH4]+ 301.12165 182.8
[M+K]+ 322.05099 167.8
[M+H-H2O]+ 266.08509 158.2
[M+HCOO]- 328.08603 179.8
[M+CH3COO]- 342.10168 198.7
[M+Na-2H]- 304.06250 163.4
[M]+ 283.08728 167.3
[M]- 283.08838 167.3
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.