CID 39870564

4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

Structural Information

Molecular Formula
C15H20ClNO5S
SMILES
CCOC(=O)C1=C(C(=C(S1)NC(=O)CCl)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C15H20ClNO5S/c1-6-21-14(20)11-8(2)10(13(19)22-15(3,4)5)12(23-11)17-9(18)7-16/h6-7H2,1-5H3,(H,17,18)
InChIKey
NPPZNSLYLFYOAE-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 2-O-ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07507 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.082346 182.6
[M+Na]+ 384.064288 189.7
[M-H]- 360.067794 186.9
[M+NH4]+ 379.108893 198.7
[M+K]+ 400.038228 186.8
[M+H-H2O]+ 344.072330 178.1
[M+HCOO]- 406.073271 194.2
[M+CH3COO]- 420.088921 213.0
[M+Na-2H]- 382.049736 179.2
[M]+ 361.07452142 192.4
[M]- 361.07561858 192.4
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.