CID 3822736

Ethyl 2-(2-chloroacetamido)-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C15H22ClNO3S
SMILES
CCC(C)CC1=C(SC(=C1C(=O)OCC)NC(=O)CCl)C
InChI
InChI=1S/C15H22ClNO3S/c1-5-9(3)7-11-10(4)21-14(17-12(18)8-16)13(11)15(19)20-6-2/h9H,5-8H2,1-4H3,(H,17,18)
InChIKey
BSWYNGSWMXLUNC-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1009 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10818 179.4
[M+Na]+ 354.09012 187.5
[M+NH4]+ 349.13472 185.5
[M+K]+ 370.06406 182.2
[M-H]- 330.09362 179.3
[M+Na-2H]- 352.07557 180.3
[M]+ 331.10035 180.9
[M]- 331.10145 180.9
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.