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 173.8
[M+Na]+ 356.03298 181.4
[M-H]- 332.03648 178.1
[M+NH4]+ 351.07758 190.9
[M+K]+ 372.00692 178.3
[M+H-H2O]+ 316.04102 169.0
[M+HCOO]- 378.04196 187.5
[M+CH3COO]- 392.05761 207.5
[M+Na-2H]- 354.01843 170.0
[M]+ 333.04321 183.4
[M]- 333.04431 183.4
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.