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]+ 334.051036 173.8
[M+Na]+ 356.032978 181.4
[M-H]- 332.036484 178.1
[M+NH4]+ 351.077583 190.9
[M+K]+ 372.006918 178.3
[M+H-H2O]+ 316.041020 169.0
[M+HCOO]- 378.041961 187.5
[M+CH3COO]- 392.057611 207.5
[M+Na-2H]- 354.018426 170.0
[M]+ 333.04321142 183.4
[M]- 333.04430858 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.