CID 11516837

674773-13-8

Structural Information

Molecular Formula
C16H18N2O8S
SMILES
COC(=O)CC1=C(SC(=C1C#N)N(CC(=O)OC)CC(=O)OC)C(=O)OC
InChI
InChI=1S/C16H18N2O8S/c1-23-11(19)5-9-10(6-17)15(27-14(9)16(22)26-4)18(7-12(20)24-2)8-13(21)25-3/h5,7-8H2,1-4H3
InChIKey
AYCCQDIBOMUCEW-UHFFFAOYSA-N
Compound name
methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

398.0784 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08568 180.1
[M+Na]+ 421.06762 184.7
[M+NH4]+ 416.11222 179.3
[M+K]+ 437.04156 181.1
[M-H]- 397.07112 170.1
[M+Na-2H]- 419.05307 177.3
[M]+ 398.07785 176.8
[M]- 398.07895 176.8
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