CID 739580

146381-87-5

Structural Information

Molecular Formula
C13H16ClNO5S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CCl
InChI
InChI=1S/C13H16ClNO5S/c1-4-19-12(17)9-7(3)10(13(18)20-5-2)21-11(9)15-8(16)6-14/h4-6H2,1-3H3,(H,15,16)
InChIKey
AOFYGAIXNQKIHT-UHFFFAOYSA-N
Compound name
diethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04376 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05104 175.7
[M+Na]+ 356.03298 183.3
[M+NH4]+ 351.07758 180.7
[M+K]+ 372.00692 179.4
[M-H]- 332.03648 174.4
[M+Na-2H]- 354.01843 176.2
[M]+ 333.04321 176.6
[M]- 333.04431 176.6
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

No patent data available for this compound.