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]+ 284.095106 163.9
[M+Na]+ 306.077048 169.6
[M-H]- 282.080554 167.9
[M+NH4]+ 301.121653 182.8
[M+K]+ 322.050988 167.8
[M+H-H2O]+ 266.085090 158.2
[M+HCOO]- 328.086031 179.8
[M+CH3COO]- 342.101681 198.7
[M+Na-2H]- 304.062496 163.4
[M]+ 283.08728142 167.3
[M]- 283.08837858 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.