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 178.5
[M+Na]+ 354.09012 185.3
[M-H]- 330.09362 182.3
[M+NH4]+ 349.13472 195.8
[M+K]+ 370.06406 181.1
[M+H-H2O]+ 314.09816 173.4
[M+HCOO]- 376.09910 190.8
[M+CH3COO]- 390.11475 210.7
[M+Na-2H]- 352.07557 173.1
[M]+ 331.10035 186.7
[M]- 331.10145 186.7
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.