CID 11516837

Methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

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 192.5
[M+Na]+ 421.06762 199.1
[M-H]- 397.07112 197.0
[M+NH4]+ 416.11222 204.4
[M+K]+ 437.04156 200.4
[M+H-H2O]+ 381.07566 178.9
[M+HCOO]- 443.07660 206.4
[M+CH3COO]- 457.09225 230.9
[M+Na-2H]- 419.05307 187.3
[M]+ 398.07785 198.6
[M]- 398.07895 198.6
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

patents stripe