CID 1714033

315711-15-0

Structural Information

Molecular Formula
C12H14ClNO5S
SMILES
CC1=C(SC(=C1C(=O)OC)NC(=O)CCCl)C(=O)OC
InChI
InChI=1S/C12H14ClNO5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4-5H2,1-3H3,(H,14,15)
InChIKey
VEQUKVQGKYHUIC-UHFFFAOYSA-N
Compound name
dimethyl 5-(3-chloropropanoylamino)-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0281 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03538 169.3
[M+Na]+ 342.01732 177.3
[M-H]- 318.02082 173.8
[M+NH4]+ 337.06192 186.9
[M+K]+ 357.99126 174.4
[M+H-H2O]+ 302.02536 164.6
[M+HCOO]- 364.02630 183.3
[M+CH3COO]- 378.04195 204.5
[M+Na-2H]- 340.00277 165.9
[M]+ 319.02755 178.5
[M]- 319.02865 178.5
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.