CID 383364

Nsc671478

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CCOC(=O)C1CCCC2=C1C(=C(S2)N)C(=O)OCC
InChI
InChI=1S/C14H19NO4S/c1-3-18-13(16)8-6-5-7-9-10(8)11(12(15)20-9)14(17)19-4-2/h8H,3-7,15H2,1-2H3
InChIKey
FEIDYTOTIZOYOH-UHFFFAOYSA-N
Compound name
diethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

297.1035 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 168.2
[M+Na]+ 320.09272 174.2
[M-H]- 296.09622 171.8
[M+NH4]+ 315.13732 186.5
[M+K]+ 336.06666 171.8
[M+H-H2O]+ 280.10076 162.6
[M+HCOO]- 342.10170 183.0
[M+CH3COO]- 356.11735 203.0
[M+Na-2H]- 318.07817 165.7
[M]+ 297.10295 171.5
[M]- 297.10405 171.5
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

patents stripe