CID 1536910

356568-71-3

Structural Information

Molecular Formula
C16H16ClNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)OC)NC(=O)CCl
InChI
InChI=1S/C16H16ClNO4S/c1-3-22-16(20)14-12(9-23-15(14)18-13(19)8-17)10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKey
DQCCEHYOCXXDMM-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.04886 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.056136 180.4
[M+Na]+ 376.038078 188.4
[M-H]- 352.041584 187.8
[M+NH4]+ 371.082683 196.5
[M+K]+ 392.012018 183.8
[M+H-H2O]+ 336.046120 174.3
[M+HCOO]- 398.047061 195.4
[M+CH3COO]- 412.062711 210.5
[M+Na-2H]- 374.023526 178.3
[M]+ 353.04831142 188.8
[M]- 353.04940858 188.8
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.