CID 383361

1029689-54-0

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CCOC(=O)C1CCC2=C1C(=C(S2)N)C(=O)OCC
InChI
InChI=1S/C13H17NO4S/c1-3-17-12(15)7-5-6-8-9(7)10(11(14)19-8)13(16)18-4-2/h7H,3-6,14H2,1-2H3
InChIKey
KFVIJNDDNWYXSZ-UHFFFAOYSA-N
Compound name
diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

283.08783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 166.5
[M+Na]+ 306.077048 174.0
[M-H]- 282.080554 171.0
[M+NH4]+ 301.121653 187.3
[M+K]+ 322.050988 172.0
[M+H-H2O]+ 266.085090 161.9
[M+HCOO]- 328.086031 183.9
[M+CH3COO]- 342.101681 199.8
[M+Na-2H]- 304.062496 163.1
[M]+ 283.08728142 171.7
[M]- 283.08837858 171.7
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