CID 838322

Brn 5600027

Structural Information

Molecular Formula
C14H18ClNO5S
SMILES
CCOC(=O)CC1=C(C(=C(S1)NC(=O)CCl)C(=O)OCC)C
InChI
InChI=1S/C14H18ClNO5S/c1-4-20-11(18)6-9-8(3)12(14(19)21-5-2)13(22-9)16-10(17)7-15/h4-7H2,1-3H3,(H,16,17)
InChIKey
ABEXHMFQXVFOHQ-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.05942 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06670 178.4
[M+Na]+ 370.04864 185.5
[M-H]- 346.05214 182.4
[M+NH4]+ 365.09324 194.8
[M+K]+ 386.02258 182.1
[M+H-H2O]+ 330.05668 173.3
[M+HCOO]- 392.05762 191.7
[M+CH3COO]- 406.07327 210.4
[M+Na-2H]- 368.03409 174.0
[M]+ 347.05887 188.3
[M]- 347.05997 188.3
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.