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]+ 372.111156 186.0
[M+Na]+ 394.093098 191.1
[M-H]- 370.096604 189.5
[M+NH4]+ 389.137703 200.2
[M+K]+ 410.067038 190.4
[M+H-H2O]+ 354.101140 179.4
[M+HCOO]- 416.102081 202.7
[M+CH3COO]- 430.117731 215.8
[M+Na-2H]- 392.078546 180.6
[M]+ 371.10333142 196.0
[M]- 371.10442858 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.