CID 3064743

Brn 5628993

Structural Information

Molecular Formula
C16H21NO7S
SMILES
CCOC(=O)CC1=C(C(=C(S1)NC(=O)C(=O)OCC)C(=O)OCC)C
InChI
InChI=1S/C16H21NO7S/c1-5-22-11(18)8-10-9(4)12(15(20)23-6-2)14(25-10)17-13(19)16(21)24-7-3/h5-8H2,1-4H3,(H,17,19)
InChIKey
ULJGMSZYBNMSMN-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10388 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11116 186.0
[M+Na]+ 394.09310 191.1
[M-H]- 370.09660 189.5
[M+NH4]+ 389.13770 200.2
[M+K]+ 410.06704 190.4
[M+H-H2O]+ 354.10114 179.4
[M+HCOO]- 416.10208 202.7
[M+CH3COO]- 430.11773 215.8
[M+Na-2H]- 392.07855 180.6
[M]+ 371.10333 196.0
[M]- 371.10443 196.0
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.