CID 941744

356568-72-4

Structural Information

Molecular Formula
C13H12ClNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CO2)NC(=O)CCl
InChI
InChI=1S/C13H12ClNO4S/c1-2-18-13(17)11-8(9-4-3-5-19-9)7-20-12(11)15-10(16)6-14/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKey
LJJKQPZCYYCVDH-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4-(furan-2-yl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.01755 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02483 171.9
[M+Na]+ 336.00677 181.5
[M-H]- 312.01027 180.9
[M+NH4]+ 331.05137 190.2
[M+K]+ 351.98071 178.6
[M+H-H2O]+ 296.01481 167.0
[M+HCOO]- 358.01575 189.2
[M+CH3COO]- 372.03140 200.4
[M+Na-2H]- 333.99222 170.9
[M]+ 313.01700 181.5
[M]- 313.01810 181.5
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

patents stripe