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]+ 362.08235 182.6
[M+Na]+ 384.06429 189.7
[M-H]- 360.06779 186.9
[M+NH4]+ 379.10889 198.7
[M+K]+ 400.03823 186.8
[M+H-H2O]+ 344.07233 178.1
[M+HCOO]- 406.07327 194.2
[M+CH3COO]- 420.08892 213.0
[M+Na-2H]- 382.04974 179.2
[M]+ 361.07452 192.4
[M]- 361.07562 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.